S-benzyl 3-cyclohexyl-3-hydroxypropanethioate

C16H22O2S — CID 101235592

IUPACS-benzyl 3-cyclohexyl-3-hydroxypropanethioate
SMILESO=C(CC(O)C1CCCCC1)SCc1ccccc1
InChIInChI=1S/C16H22O2S/c17-15(14-9-5-2-6-10-14)11-16(18)19-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2
InChIKeyUJLPICHQGXETMU-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.78
Rot. Bonds5

About S-benzyl 3-cyclohexyl-3-hydroxypropanethioate

S-benzyl 3-cyclohexyl-3-hydroxypropanethioate (PubChem CID 101235592) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is S-benzyl 3-cyclohexyl-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-benzyl 3-cyclohexyl-3-hydroxypropanethioate
PubChem CID101235592
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC NameS-benzyl 3-cyclohexyl-3-hydroxypropanethioate
SMILESO=C(CC(O)C1CCCCC1)SCc1ccccc1
InChIInChI=1S/C16H22O2S/c17-15(14-9-5-2-6-10-14)11-16(18)19-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2
InChIKeyUJLPICHQGXETMU-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
Dihydroyashabushiketol
CID 10265808
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
5-Hydroxy-1,11-diphenylundecan-3-one
CID 57334563
6-Hydroxy-1,8-diphenyloctan-4-one
CID 24881474
(6R)-6,8-bis(benzylthio)octanoic acid
CID 76956685
2-Cyclohexylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708951
3-Hydroxy-2-(3-methylbutan-2-ylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 118708952
3-Hydroxy-2-(2-methylbutylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 118708954
3-Hydroxy-2-(2-hydroxyethylsulfanyl)-5-phenylcyclohex-2-en-1-one
CID 118708955
2-Benzylsulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708958

Frequently Asked Questions

What is the IUPAC name of S-benzyl 3-cyclohexyl-3-hydroxypropanethioate?
The IUPAC name of S-benzyl 3-cyclohexyl-3-hydroxypropanethioate (CID 101235592) is S-benzyl 3-cyclohexyl-3-hydroxypropanethioate.
What is the SMILES notation for S-benzyl 3-cyclohexyl-3-hydroxypropanethioate?
The canonical SMILES for S-benzyl 3-cyclohexyl-3-hydroxypropanethioate is O=C(CC(O)C1CCCCC1)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-cyclohexyl-3-hydroxypropanethioate?
The InChIKey is UJLPICHQGXETMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c17-15(14-9-5-2-6-10-14)11-16(18)19-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2.
What are the key properties of S-benzyl 3-cyclohexyl-3-hydroxypropanethioate?
S-benzyl 3-cyclohexyl-3-hydroxypropanethioate has a molecular weight of 278.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-cyclohexyl-3-hydroxypropanethioate is sourced from PubChem (CID 101235592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).