2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid

C16H22O2S2 — CID 19000492

IUPAC2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid
SMILESCc1ccc(C)c(SC2CCCCC2SCC(=O)O)c1
InChIInChI=1S/C16H22O2S2/c1-11-7-8-12(2)15(9-11)20-14-6-4-3-5-13(14)19-10-16(17)18/h7-9,13-14H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyZMNMFEMHTSSSTK-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.52
Rot. Bonds5

About 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid

2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid (PubChem CID 19000492) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid
PubChem CID19000492
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid
SMILESCc1ccc(C)c(SC2CCCCC2SCC(=O)O)c1
InChIInChI=1S/C16H22O2S2/c1-11-7-8-12(2)15(9-11)20-14-6-4-3-5-13(14)19-10-16(17)18/h7-9,13-14H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyZMNMFEMHTSSSTK-UHFFFAOYSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(1-pyridin-2-ylethyl)acetamide
CID 19000420
2-(2,5-dimethylphenyl)sulfanylcyclohexane-1-carbonitrile
CID 43293186
2-(2,5-dimethylphenyl)sulfanyl-N-ethylcycloheptan-1-amine
CID 64649807
2-[(1R,2S)-2-(2-methylphenyl)cyclohexyl]sulfanylacetic acid
CID 125464126
2-(2-hydroxycyclohexyl)sulfanylacetic acid
CID 6611068
2-(2,5-dimethylphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 112786259
2-(2,5-dimethylphenyl)sulfanylcycloheptan-1-one
CID 55560358
1-cyclohexylsulfanyl-3-(2,5-dimethylphenyl)propan-2-one
CID 65139678
2-cyclopentylsulfanyl-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]acetamide
CID 7825723
2-(2-ethylcyclohexyl)sulfanylacetic acid
CID 63862645
2-[2-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526686
2-[1-[1-(2,5-dimethylphenyl)ethyl]azetidin-3-yl]acetic acid
CID 65069876

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid (CID 19000492) is 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid is Cc1ccc(C)c(SC2CCCCC2SCC(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid?
The InChIKey is ZMNMFEMHTSSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-11-7-8-12(2)15(9-11)20-14-6-4-3-5-13(14)19-10-16(17)18/h7-9,13-14H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid?
2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid has a molecular weight of 310.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)sulfanylcyclohexyl]sulfanylacetic acid is sourced from PubChem (CID 19000492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).