1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid

C10H18O2S — CID 61342373

IUPAC1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)SC1(C(=O)O)CCCCC1
InChIInChI=1S/C10H18O2S/c1-8(2)13-10(9(11)12)6-4-3-5-7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyGHAWFNSAYSNPJR-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.92
Rot. Bonds3

About 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid

1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 61342373) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
PubChem CID61342373
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)SC1(C(=O)O)CCCCC1
InChIInChI=1S/C10H18O2S/c1-8(2)13-10(9(11)12)6-4-3-5-7-10/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyGHAWFNSAYSNPJR-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid (CID 61342373) is 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid is CC(C)SC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is GHAWFNSAYSNPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(2)13-10(9(11)12)6-4-3-5-7-10/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 202.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61342373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).