2-cyclohexylsulfanylhexanedioic acid

C12H20O4S — CID 155253397

IUPAC2-cyclohexylsulfanylhexanedioic acid
SMILESO=C(O)CCCC(SC1CCCCC1)C(=O)O
InChIInChI=1S/C12H20O4S/c13-11(14)8-4-7-10(12(15)16)17-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyMADWWRBWJUDBHC-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.76
Rot. Bonds7

About 2-cyclohexylsulfanylhexanedioic acid

2-cyclohexylsulfanylhexanedioic acid (PubChem CID 155253397) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-cyclohexylsulfanylhexanedioic acid.

Molecular Properties

Compound Name2-cyclohexylsulfanylhexanedioic acid
PubChem CID155253397
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name2-cyclohexylsulfanylhexanedioic acid
SMILESO=C(O)CCCC(SC1CCCCC1)C(=O)O
InChIInChI=1S/C12H20O4S/c13-11(14)8-4-7-10(12(15)16)17-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14)(H,15,16)
InChIKeyMADWWRBWJUDBHC-UHFFFAOYSA-N
XLogP2.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohexylsulfanylpentanoic acid
CID 62213265
3-cycloheptylsulfanylpropanoic acid
CID 82926098
2-cycloheptylsulfanylpropanoic acid
CID 82925938
2-ethylsulfanylhexanedioic acid
CID 102267605
2-cyclopentylsulfanyl-3-phenylpropanoic acid
CID 54919497
2-cyclohexylsulfanyl-3-methylhexanoic acid
CID 107886292
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
5-cyclopentylhexanoic acid
CID 69016722
7-carboxyheptyl(tricyclohexyl)phosphanium
CID 135362577
6-cyclohexyl-5-methylhexanoic acid
CID 70072548
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
8-cyclodecyl-8-hydroxyoctanoic acid
CID 150565467

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanylhexanedioic acid?
The IUPAC name of 2-cyclohexylsulfanylhexanedioic acid (CID 155253397) is 2-cyclohexylsulfanylhexanedioic acid.
What is the SMILES notation for 2-cyclohexylsulfanylhexanedioic acid?
The canonical SMILES for 2-cyclohexylsulfanylhexanedioic acid is O=C(O)CCCC(SC1CCCCC1)C(=O)O.
What is the InChIKey of 2-cyclohexylsulfanylhexanedioic acid?
The InChIKey is MADWWRBWJUDBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c13-11(14)8-4-7-10(12(15)16)17-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-cyclohexylsulfanylhexanedioic acid?
2-cyclohexylsulfanylhexanedioic acid has a molecular weight of 260.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanylhexanedioic acid is sourced from PubChem (CID 155253397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).