But-3-yne-1-thiol

CAT: 0127-OR1071594Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1071594Size:250 mg

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CAS Number

77213-87-7

MDL Number

MFCD30470162

Purity

95%

Smiles

C#CCCS

Chemical Information

But-3-yne-1-thiol

CAS Number	77213-87-7
PubChem CID	12602830
IUPAC Name	but-3-yne-1-thiol
Molecular Formula	C4H6S
Molecular Weight	86.16
XLogP	1.1
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	5
Formal Charge	0
Complexity	47

SMILES

C#CCCS

InChI

InChI=1S/C4H6S/c1-2-3-4-5/h1,5H,3-4H2

InChIKey

BCBDIPGKPAERPG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 77213-87-7

CID: 12602830

Formula: C4H6S

MW: 86.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	86.16
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	86.01902136
Monoisotopic Mass	86.01902136
Topological Polar Surface Area	1 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	47.9
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
OR6425-01	3-Chloroprop-1-yne
PC53334	3-Fluoroprop-1-yne
OR11141-01	3,3-Dimethylbut-1-yne
OR54615-01	3,3-Diethoxyprop-1-yne
OR78962-01	3,3,3-Triethoxyprop-1-yne
OR1072948-01	But-3-yne-1-sulfonyl chloride
OR1048249-01	Sodium but-3-yne-1-sulfonate
OR1073160-01	3-Methoxy-3-methylbut-1-yne
OR13593-01	3-Chloro-3-methylbut-1-yne
OR83166-01	3-Methyl-3- (methylsulfonyl) but-1-yne