2-cyclohexyl-2-methylsulfanylacetic acid

C9H16O2S — CID 82931947

IUPAC2-cyclohexyl-2-methylsulfanylacetic acid
SMILESCSC(C(=O)O)C1CCCCC1
InChIInChI=1S/C9H16O2S/c1-12-8(9(10)11)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyNBTVOIAZRYXHTA-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.38
Rot. Bonds3

About 2-cyclohexyl-2-methylsulfanylacetic acid

2-cyclohexyl-2-methylsulfanylacetic acid (PubChem CID 82931947) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-cyclohexyl-2-methylsulfanylacetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-methylsulfanylacetic acid
PubChem CID82931947
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-cyclohexyl-2-methylsulfanylacetic acid
SMILESCSC(C(=O)O)C1CCCCC1
InChIInChI=1S/C9H16O2S/c1-12-8(9(10)11)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyNBTVOIAZRYXHTA-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-methylsulfanylacetic acid?
The IUPAC name of 2-cyclohexyl-2-methylsulfanylacetic acid (CID 82931947) is 2-cyclohexyl-2-methylsulfanylacetic acid.
What is the SMILES notation for 2-cyclohexyl-2-methylsulfanylacetic acid?
The canonical SMILES for 2-cyclohexyl-2-methylsulfanylacetic acid is CSC(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-methylsulfanylacetic acid?
The InChIKey is NBTVOIAZRYXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-12-8(9(10)11)7-5-3-2-4-6-7/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-cyclohexyl-2-methylsulfanylacetic acid?
2-cyclohexyl-2-methylsulfanylacetic acid has a molecular weight of 188.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-methylsulfanylacetic acid is sourced from PubChem (CID 82931947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).