S-cyclohexyl 3-sulfanylbutanethioate

C10H18OS2 — CID 87474709

IUPACS-cyclohexyl 3-sulfanylbutanethioate
SMILESCC(S)CC(=O)SC1CCCCC1
InChIInChI=1S/C10H18OS2/c1-8(12)7-10(11)13-9-5-3-2-4-6-9/h8-9,12H,2-7H2,1H3
InChIKeyGZORDPGNDKCNOH-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.29
Rot. Bonds3

About S-cyclohexyl 3-sulfanylbutanethioate

S-cyclohexyl 3-sulfanylbutanethioate (PubChem CID 87474709) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is S-cyclohexyl 3-sulfanylbutanethioate.

Molecular Properties

Compound NameS-cyclohexyl 3-sulfanylbutanethioate
PubChem CID87474709
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC NameS-cyclohexyl 3-sulfanylbutanethioate
SMILESCC(S)CC(=O)SC1CCCCC1
InChIInChI=1S/C10H18OS2/c1-8(12)7-10(11)13-9-5-3-2-4-6-9/h8-9,12H,2-7H2,1H3
InChIKeyGZORDPGNDKCNOH-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.29
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

cyclohexyl 4-cyclohexylsulfanyl-2-hydroxy-4-oxobutanoate
CID 88519340
1-cyclohexylsulfanylpropane-2-thiol
CID 57273341
cyclohexylsulfanylformic acid
CID 57292109
4-cyclohexylsulfanylpentanoic acid
CID 62213265
3-cyclohexylsulfanylpentanoic acid
CID 63098256
methyl (3R)-5-cyclopentylsulfanyl-5-oxo-3-phenylpentanoate
CID 71813244
2-cycloheptylsulfanylpropanoic acid
CID 82925938
1-cyclopentylsulfanyl-6-methylheptan-2-one
CID 83158089
1,2-bis(cyclohexylsulfanyl)ethene-1,2-dithiol
CID 76563943
2-cyclohexylsulfanyl-2-oxoacetic acid
CID 118565596
S-cyclobutyl ethanethioate
CID 91113271
3-cyclohexylsulfanylbutan-1-ol
CID 66139047

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 3-sulfanylbutanethioate?
The IUPAC name of S-cyclohexyl 3-sulfanylbutanethioate (CID 87474709) is S-cyclohexyl 3-sulfanylbutanethioate.
What is the SMILES notation for S-cyclohexyl 3-sulfanylbutanethioate?
The canonical SMILES for S-cyclohexyl 3-sulfanylbutanethioate is CC(S)CC(=O)SC1CCCCC1.
What is the InChIKey of S-cyclohexyl 3-sulfanylbutanethioate?
The InChIKey is GZORDPGNDKCNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-8(12)7-10(11)13-9-5-3-2-4-6-9/h8-9,12H,2-7H2,1H3.
What are the key properties of S-cyclohexyl 3-sulfanylbutanethioate?
S-cyclohexyl 3-sulfanylbutanethioate has a molecular weight of 218.39 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 3-sulfanylbutanethioate is sourced from PubChem (CID 87474709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).