3-Isothiocyanatopentane

CAT: 0926-BIA22489Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-BIA22489Size:10 g

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CAS Number

201224-89-7

MDL Number

MFCD00060395

Smiles

CCC (CC) N=C=S

Molecular Formula

C6H11NS

Molecular Weight

129.23 g/mol

Controlled

Chemical Information

3-Isothiocyanatopentane

CAS Number	201224-89-7
PubChem CID	536578
IUPAC Name	3-isothiocyanatopentane
Molecular Formula	C6H11NS
Molecular Weight	129.23
XLogP	3.4
Topological Polar Surface Area	44.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	8
Formal Charge	0
Complexity	90

SMILES

CCC(CC)N=C=S

InChI

InChI=1S/C6H11NS/c1-3-6(4-2)7-5-8/h6H,3-4H2,1-2H3

InChIKey

YDRYFNXKCXDLPP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 201224-89-7

CID: 536578

Formula: C6H11NS

MW: 129.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	129.23
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	129.06122053
Monoisotopic Mass	129.06122053
Topological Polar Surface Area	44.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	90.7
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

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