4-(3-hydroxypropylsulfanyl)butanoic acid

C7H14O3S — CID 64981506

IUPAC4-(3-hydroxypropylsulfanyl)butanoic acid
SMILESO=C(O)CCCSCCCO
InChIInChI=1S/C7H14O3S/c8-4-2-6-11-5-1-3-7(9)10/h8H,1-6H2,(H,9,10)
InChIKeyDCNQJRWVXKVWOQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.97
Rot. Bonds7

About 4-(3-hydroxypropylsulfanyl)butanoic acid

4-(3-hydroxypropylsulfanyl)butanoic acid (PubChem CID 64981506) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)butanoic acid
PubChem CID64981506
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name4-(3-hydroxypropylsulfanyl)butanoic acid
SMILESO=C(O)CCCSCCCO
InChIInChI=1S/C7H14O3S/c8-4-2-6-11-5-1-3-7(9)10/h8H,1-6H2,(H,9,10)
InChIKeyDCNQJRWVXKVWOQ-UHFFFAOYSA-N
XLogP0.97
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butanoic acid, 3-(methylthio)-
CID 86043
4-(Methylsulfanyl)butanoic acid
CID 122604
Butyric acid, 4-ethylthio-
CID 144457
2-(Methylsulfanyl)butanoic acid
CID 18361012
Methyl 3-(2-hydroxyethylsulfanyl)propanoate
CID 220049
3-(Ethylsulfanyl)butanoic acid
CID 313506
3-(Acetylthio)butanoic acid
CID 257707
4,4'-Sulfanediyldibutanoic acid
CID 21987751
4-Propan-2-ylsulfanylbutanoic acid
CID 234790
4-(Propylsulfanyl)butanoic acid
CID 287580
2-(1-Hydroxypropan-2-ylsulfanyl)acetic acid
CID 12391256
[(3-Hydroxypropyl)sulfanyl]acetic acid
CID 12391260

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)butanoic acid?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)butanoic acid (CID 64981506) is 4-(3-hydroxypropylsulfanyl)butanoic acid.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)butanoic acid?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)butanoic acid is O=C(O)CCCSCCCO.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)butanoic acid?
The InChIKey is DCNQJRWVXKVWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c8-4-2-6-11-5-1-3-7(9)10/h8H,1-6H2,(H,9,10).
What are the key properties of 4-(3-hydroxypropylsulfanyl)butanoic acid?
4-(3-hydroxypropylsulfanyl)butanoic acid has a molecular weight of 178.25 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)butanoic acid is sourced from PubChem (CID 64981506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).