S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate

C10H18O2S — CID 123973348

IUPACS-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate
SMILESCSC(=O)C1(C(C)O)CCCCC1
InChIInChI=1S/C10H18O2S/c1-8(11)10(9(12)13-2)6-4-3-5-7-10/h8,11H,3-7H2,1-2H3
InChIKeyWFRWPIJSGQOFEO-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.21
Rot. Bonds2

About S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate

S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate (PubChem CID 123973348) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate.

Molecular Properties

Compound NameS-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate
PubChem CID123973348
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameS-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate
SMILESCSC(=O)C1(C(C)O)CCCCC1
InChIInChI=1S/C10H18O2S/c1-8(11)10(9(12)13-2)6-4-3-5-7-10/h8,11H,3-7H2,1-2H3
InChIKeyWFRWPIJSGQOFEO-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

S-ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexane-1-carbothioate
CID 123571566
2-[1-Hydroxy-2,2-bis(methylsulfanyl)ethyl]cyclohexan-1-one
CID 10955513
(2R)-2-[(1R)-1-hydroxybutyl]-2-methylcyclohexan-1-one
CID 13129590
(2R)-2-[(1S)-1-hydroxybutyl]-2-methylcyclohexan-1-one
CID 13129591
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
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
(4R)-4-hydroxy-4-(1-methylcyclohexyl)butan-2-one
CID 102339002
S-(3-ethylpentan-3-yl) (3R)-3-cyclohexyl-3-hydroxypropanethioate
CID 134904243
S-methyl 3-cyclohexyl-3-hydroxypropanethioate
CID 134939392

Frequently Asked Questions

What is the IUPAC name of S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate?
The IUPAC name of S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate (CID 123973348) is S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate.
What is the SMILES notation for S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate?
The canonical SMILES for S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate is CSC(=O)C1(C(C)O)CCCCC1.
What is the InChIKey of S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate?
The InChIKey is WFRWPIJSGQOFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(11)10(9(12)13-2)6-4-3-5-7-10/h8,11H,3-7H2,1-2H3.
What are the key properties of S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate?
S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate has a molecular weight of 202.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 1-(1-hydroxyethyl)cyclohexane-1-carbothioate is sourced from PubChem (CID 123973348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).