2-cyclohexylsulfanyl-3-methylhexanoic acid

C13H24O2S — CID 107886292

IUPAC2-cyclohexylsulfanyl-3-methylhexanoic acid
SMILESCCCC(C)C(SC1CCCCC1)C(=O)O
InChIInChI=1S/C13H24O2S/c1-3-7-10(2)12(13(14)15)16-11-8-5-4-6-9-11/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyQOJAWBDHHGNZRF-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.94
Rot. Bonds6

About 2-cyclohexylsulfanyl-3-methylhexanoic acid

2-cyclohexylsulfanyl-3-methylhexanoic acid (PubChem CID 107886292) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-3-methylhexanoic acid.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-3-methylhexanoic acid
PubChem CID107886292
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name2-cyclohexylsulfanyl-3-methylhexanoic acid
SMILESCCCC(C)C(SC1CCCCC1)C(=O)O
InChIInChI=1S/C13H24O2S/c1-3-7-10(2)12(13(14)15)16-11-8-5-4-6-9-11/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyQOJAWBDHHGNZRF-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cycloheptylsulfanylpropanoic acid
CID 82925938
4-cyclohexylsulfanylpentanoic acid
CID 62213265
2-cyclopentylsulfanylpentanehydrazide
CID 83048342
1-cyclohexylsulfanylbutan-1-amine
CID 91464372
2-cyclohexylsulfanylhexanedioic acid
CID 155253397
3-cyclohexylsulfanylpentanoic acid
CID 63098256
2-[cyclopentyl(2-methylpropyl)amino]pentanoic acid
CID 83048898
N-(2-cyclohexylsulfanylpropyl)pentan-2-amine
CID 62579529
3-cyclohexylsulfanylbutan-1-ol
CID 66139047
2-[cyclohexyl(ethyl)amino]pentanoic acid
CID 83040857
2-pentan-2-ylpropanedioic acid
CID 11469359
1-cyclopentylsulfanyl-3-methylhexan-2-amine
CID 107896535

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-3-methylhexanoic acid?
The IUPAC name of 2-cyclohexylsulfanyl-3-methylhexanoic acid (CID 107886292) is 2-cyclohexylsulfanyl-3-methylhexanoic acid.
What is the SMILES notation for 2-cyclohexylsulfanyl-3-methylhexanoic acid?
The canonical SMILES for 2-cyclohexylsulfanyl-3-methylhexanoic acid is CCCC(C)C(SC1CCCCC1)C(=O)O.
What is the InChIKey of 2-cyclohexylsulfanyl-3-methylhexanoic acid?
The InChIKey is QOJAWBDHHGNZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-3-7-10(2)12(13(14)15)16-11-8-5-4-6-9-11/h10-12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-cyclohexylsulfanyl-3-methylhexanoic acid?
2-cyclohexylsulfanyl-3-methylhexanoic acid has a molecular weight of 244.40 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-3-methylhexanoic acid is sourced from PubChem (CID 107886292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).