S-methyl 3-cyclohexyl-3-hydroxypropanethioate

C10H18O2S — CID 134939392

IUPACS-methyl 3-cyclohexyl-3-hydroxypropanethioate
SMILESCSC(=O)CC(O)C1CCCCC1
InChIInChI=1S/C10H18O2S/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3
InChIKeyDGPKKMMNTUMEGT-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.21
Rot. Bonds3

About S-methyl 3-cyclohexyl-3-hydroxypropanethioate

S-methyl 3-cyclohexyl-3-hydroxypropanethioate (PubChem CID 134939392) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is S-methyl 3-cyclohexyl-3-hydroxypropanethioate.

Molecular Properties

Compound NameS-methyl 3-cyclohexyl-3-hydroxypropanethioate
PubChem CID134939392
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameS-methyl 3-cyclohexyl-3-hydroxypropanethioate
SMILESCSC(=O)CC(O)C1CCCCC1
InChIInChI=1S/C10H18O2S/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3
InChIKeyDGPKKMMNTUMEGT-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.21
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

Cyclohexanone, 2-(1-hydroxybutyl)-
CID 10397222
2-Butanone, 4-cyclohexyl-4-hydroxy-, (4R)-
CID 10953960
(4R)-4-cyclohexyl-4-hydroxybutan-2-one
CID 10975927
(4S)-4-cyclohexyl-4-hydroxybutan-2-one
CID 13311783
S-methyl (2S,4R,5S,6S,7R)-5,7-dihydroxy-2,4,6-trimethyl-3-oxononanethioate
CID 59125061
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
CID 10749429
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
2-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
CID 10955513
S-(3-ethylpentan-3-yl) (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 13693013
S-ethyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386127
S-ethyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 14386128
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-cyclohexyl-3-hydroxypropanethioate?
The IUPAC name of S-methyl 3-cyclohexyl-3-hydroxypropanethioate (CID 134939392) is S-methyl 3-cyclohexyl-3-hydroxypropanethioate.
What is the SMILES notation for S-methyl 3-cyclohexyl-3-hydroxypropanethioate?
The canonical SMILES for S-methyl 3-cyclohexyl-3-hydroxypropanethioate is CSC(=O)CC(O)C1CCCCC1.
What is the InChIKey of S-methyl 3-cyclohexyl-3-hydroxypropanethioate?
The InChIKey is DGPKKMMNTUMEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3.
What are the key properties of S-methyl 3-cyclohexyl-3-hydroxypropanethioate?
S-methyl 3-cyclohexyl-3-hydroxypropanethioate has a molecular weight of 202.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-cyclohexyl-3-hydroxypropanethioate is sourced from PubChem (CID 134939392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).