Cyclohexenesulfide

CAT: 0127-OR1024745-02Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1024745-02Size:5 g

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CAS Number

286-28-2

Synonyms

7-thiabicyclo[4.1.0]heptane

Purity

99%

Smiles

C1CCC2C(C1)S2

Chemical Information

1,2-Epithiocyclohexane

CAS Number	286-28-2
PubChem CID	9247
IUPAC Name	7-thiabicyclo[4.1.0]heptane
Molecular Formula	C6H10S
Molecular Weight	114.21
XLogP	2
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	7
Formal Charge	0
Complexity	70

SMILES

C1CCC2C(C1)S2

InChI

InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2

InChIKey

PQWJNIJNYRPOAA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 286-28-2

CID: 9247

Formula: C6H10S

MW: 114.21

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	114.21
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	114.05032149
Monoisotopic Mass	114.05032149
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	70.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes