4-benzylsulfanylbutanoic acid

C11H14O2S — CID 22388924

IUPAC4-benzylsulfanylbutanoic acid
SMILESO=C(O)CCCSCc1ccccc1
InChIInChI=1S/C11H14O2S/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKeyIBLXLPXUVKDGNI-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.78
Rot. Bonds6

About 4-benzylsulfanylbutanoic acid

4-benzylsulfanylbutanoic acid (PubChem CID 22388924) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-benzylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-benzylsulfanylbutanoic acid
PubChem CID22388924
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name4-benzylsulfanylbutanoic acid
SMILESO=C(O)CCCSCc1ccccc1
InChIInChI=1S/C11H14O2S/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKeyIBLXLPXUVKDGNI-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
4-benzylsulfanyl-2-oxobutanoic acid
CID 66780181
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
6-[2-benzylsulfanylethyl(propanoyl)amino]hexanoic acid
CID 58275037
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
N-hydroxy-4-[(4-phenylphenyl)methylsulfanyl]butanamide
CID 87840902
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
CID 117098055

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylbutanoic acid?
The IUPAC name of 4-benzylsulfanylbutanoic acid (CID 22388924) is 4-benzylsulfanylbutanoic acid.
What is the SMILES notation for 4-benzylsulfanylbutanoic acid?
The canonical SMILES for 4-benzylsulfanylbutanoic acid is O=C(O)CCCSCc1ccccc1.
What is the InChIKey of 4-benzylsulfanylbutanoic acid?
The InChIKey is IBLXLPXUVKDGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13).
What are the key properties of 4-benzylsulfanylbutanoic acid?
4-benzylsulfanylbutanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylbutanoic acid is sourced from PubChem (CID 22388924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).