2-(cyclohexylmethyl)-3-sulfanylpropanoic acid

C10H18O2S — CID 15673456

IUPAC2-(cyclohexylmethyl)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)CC1CCCCC1
InChIInChI=1S/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12)
InChIKeyPUGMHSNPZBHDID-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.59
Rot. Bonds4

About 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid

2-(cyclohexylmethyl)-3-sulfanylpropanoic acid (PubChem CID 15673456) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-sulfanylpropanoic acid
PubChem CID15673456
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name2-(cyclohexylmethyl)-3-sulfanylpropanoic acid
SMILESO=C(O)C(CS)CC1CCCCC1
InChIInChI=1S/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12)
InChIKeyPUGMHSNPZBHDID-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid (CID 15673456) is 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid is O=C(O)C(CS)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid?
The InChIKey is PUGMHSNPZBHDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H,11,12).
What are the key properties of 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid?
2-(cyclohexylmethyl)-3-sulfanylpropanoic acid has a molecular weight of 202.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 15673456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).