3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid

C11H18O2S — CID 148733692

IUPAC3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC1CC=CCC1
InChIInChI=1S/C11H18O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,12,13)
InChIKeyOBMBZIPUZHAKER-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.94
Rot. Bonds6

About 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid

3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid (PubChem CID 148733692) has the molecular formula C11H18O2S and a molecular weight of 214.33 g/mol. Its IUPAC name is 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid
PubChem CID148733692
Molecular FormulaC11H18O2S
Molecular Weight214.33 g/mol
Exact Mass214.10
IUPAC Name3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC1CC=CCC1
InChIInChI=1S/C11H18O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,12,13)
InChIKeyOBMBZIPUZHAKER-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid (CID 148733692) is 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid is O=C(O)CCSCCC1CC=CCC1.
What is the InChIKey of 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid?
The InChIKey is OBMBZIPUZHAKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S/c12-11(13)7-9-14-8-6-10-4-2-1-3-5-10/h1-2,10H,3-9H2,(H,12,13).
What are the key properties of 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid?
3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid has a molecular weight of 214.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohex-3-en-1-ylethylsulfanyl)propanoic acid is sourced from PubChem (CID 148733692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).