S-(2-sulfanylethyl) cyclohexanecarbothioate

C9H16OS2 — CID 156524567

IUPACS-(2-sulfanylethyl) cyclohexanecarbothioate
SMILESO=C(SCCS)C1CCCCC1
InChIInChI=1S/C9H16OS2/c10-9(12-7-6-11)8-4-2-1-3-5-8/h8,11H,1-7H2
InChIKeyDWMHLLABRJMNBN-UHFFFAOYSA-N
MW204.36 g/mol
LogP2.76
Rot. Bonds3

About S-(2-sulfanylethyl) cyclohexanecarbothioate

S-(2-sulfanylethyl) cyclohexanecarbothioate (PubChem CID 156524567) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is S-(2-sulfanylethyl) cyclohexanecarbothioate.

Molecular Properties

Compound NameS-(2-sulfanylethyl) cyclohexanecarbothioate
PubChem CID156524567
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC NameS-(2-sulfanylethyl) cyclohexanecarbothioate
SMILESO=C(SCCS)C1CCCCC1
InChIInChI=1S/C9H16OS2/c10-9(12-7-6-11)8-4-2-1-3-5-8/h8,11H,1-7H2
InChIKeyDWMHLLABRJMNBN-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-butyl cyclopentanecarbothioate
CID 121296223
S-methyl cycloundecanecarbothioate
CID 123139355
1-cyclopentyl-3-sulfanylpropan-1-one
CID 116830831
2-cyclohexylsulfanylethanethiol
CID 12594005
2-(cyclopropanecarbonylsulfanyl)acetic acid
CID 87603250
1-cyclobutyl-3-sulfanylpropan-1-one
CID 89053234
cyclotetracosanecarboxylic acid
CID 176986816
cyclohexanecarboxylic acid
CID 11286469
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate
CID 59181102
1-cyclohexyl-2-(diselanyl)ethanone
CID 173088045
1-cyclohexyl-2,2-bis(sulfanyl)ethanone
CID 87477865

Frequently Asked Questions

What is the IUPAC name of S-(2-sulfanylethyl) cyclohexanecarbothioate?
The IUPAC name of S-(2-sulfanylethyl) cyclohexanecarbothioate (CID 156524567) is S-(2-sulfanylethyl) cyclohexanecarbothioate.
What is the SMILES notation for S-(2-sulfanylethyl) cyclohexanecarbothioate?
The canonical SMILES for S-(2-sulfanylethyl) cyclohexanecarbothioate is O=C(SCCS)C1CCCCC1.
What is the InChIKey of S-(2-sulfanylethyl) cyclohexanecarbothioate?
The InChIKey is DWMHLLABRJMNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS2/c10-9(12-7-6-11)8-4-2-1-3-5-8/h8,11H,1-7H2.
What are the key properties of S-(2-sulfanylethyl) cyclohexanecarbothioate?
S-(2-sulfanylethyl) cyclohexanecarbothioate has a molecular weight of 204.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-sulfanylethyl) cyclohexanecarbothioate is sourced from PubChem (CID 156524567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).