acetic acid;cyclohexylmethanethiol

C9H18O2S — CID 57346586

IUPACacetic acid;cyclohexylmethanethiol
SMILESCC(=O)O.SCC1CCCCC1
InChIInChI=1S/C7H14S.C2H4O2/c8-6-7-4-2-1-3-5-7;1-2(3)4/h7-8H,1-6H2;1H3,(H,3,4)
InChIKeyGUTCPSHJHDNNNA-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.59
Rot. Bonds1

About acetic acid;cyclohexylmethanethiol

acetic acid;cyclohexylmethanethiol (PubChem CID 57346586) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is acetic acid;cyclohexylmethanethiol.

Molecular Properties

Compound Nameacetic acid;cyclohexylmethanethiol
PubChem CID57346586
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Nameacetic acid;cyclohexylmethanethiol
SMILESCC(=O)O.SCC1CCCCC1
InChIInChI=1S/C7H14S.C2H4O2/c8-6-7-4-2-1-3-5-7;1-2(3)4/h7-8H,1-6H2;1H3,(H,3,4)
InChIKeyGUTCPSHJHDNNNA-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclononylmethanethiol
CID 88545398
acetic acid;cyclohexylcyclohexane
CID 67293698
1-cyclohexadecylpropan-2-one
CID 175123721
acetic acid;cyclohexanol
CID 19963759
acetic acid;[(1R,2R)-2-(hydroxymethyl)cycloheptyl]methanol
CID 71398880
(4-cyclohexylcycloheptyl)methanethiol
CID 154979305
ethylcycloheptane;2-methylprop-2-enoic acid
CID 68583536
acetic acid;cyclobutane;phosphane
CID 174489906
2-cyclohexylacetic acid;ethane;methanamine
CID 176577797
carbonic acid;cyclohexylmethanamine
CID 67545146
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
acetic acid;N-ethylcyclohexanamine
CID 66685670

Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclohexylmethanethiol?
The IUPAC name of acetic acid;cyclohexylmethanethiol (CID 57346586) is acetic acid;cyclohexylmethanethiol.
What is the SMILES notation for acetic acid;cyclohexylmethanethiol?
The canonical SMILES for acetic acid;cyclohexylmethanethiol is CC(=O)O.SCC1CCCCC1.
What is the InChIKey of acetic acid;cyclohexylmethanethiol?
The InChIKey is GUTCPSHJHDNNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S.C2H4O2/c8-6-7-4-2-1-3-5-7;1-2(3)4/h7-8H,1-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;cyclohexylmethanethiol?
acetic acid;cyclohexylmethanethiol has a molecular weight of 190.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;cyclohexylmethanethiol is sourced from PubChem (CID 57346586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).