3-Phenylpropyl isothiocyanate

CAT: 0127-BUP09326-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP09326-01Size:5 mg

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CAS Number

2627-27-2

Purity

=98%

Smiles

C(CCN=C=S)C1=CC=CC=C1

Chemical Information

3-Phenylpropyl isothiocyanate

1-Isothiocyanato-3-phenylpropane is a member of benzenes.

CAS Number	2627-27-2
PubChem CID	75815
IUPAC Name	3-isothiocyanatopropylbenzene
Molecular Formula	C10H11NS
Molecular Weight	177.27
XLogP	3.9
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	155

SMILES

C1=CC=C(C=C1)CCCN=C=S

InChI

InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

InChIKey

GRUOGLPIAPZLHJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2627-27-2

CID: 75815

Formula: C10H11NS

MW: 177.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	177.27
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	177.06122053
Monoisotopic Mass	177.06122053
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	155
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR28419	3-Phenylprop-2-enoyl isothiocyanate
OR1029975-01	3-Phenylpropyl Carbamate
OR1011067-01	3-Phenylpropyl Acetate
OR1029942-01	3-Phenylpropyl Isobutyrate
OR1021538	3-Morpholinopropyl isothiocyanate
OR1021494	3-Ethoxycarbonylphenyl isothiocyanate
PC3721M-01	3-Fluorobenzyl isothiocyanate
OR1021521	3-Methoxybenzyl isothiocyanate
OR1021480	3-Chloropropyl isothiocyanate
OR1046200-01	Phenyl (3-phenylpropyl) sulfane

Catalog	Name
HY-115771	3-Phenylpropyl isothiocyanate
sc-272172	(R) - (+) -1-Phenylpropyl isothiocyanate
sc-272312	(S) - (-) -1-Phenylpropyl isothiocyanate
DAA52982-01	3-Nitrophenyl isothiocyanate
sc-261043	3-methoxypropyl isothiocyanate
sc-283808	3-Methylbutyl isothiocyanate
sc-226034	3-Chlorophenyl isothiocyanate
sc-260852	3-Bromopropyl isothiocyanate
sc-281351	3-Chloropropyl isothiocyanate
sc-266537	3-Carboxyphenyl isothiocyanate