7-sulfanylheptanoic acid

C7H14O2S — CID 3016713

IUPAC7-sulfanylheptanoic acid
SMILESO=C(O)CCCCCCS
InChIInChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)
InChIKeyAZJTUYPIWZAMTM-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.95
Rot. Bonds6

About 7-sulfanylheptanoic acid

7-sulfanylheptanoic acid (PubChem CID 3016713) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 7-sulfanylheptanoic acid.

Molecular Properties

Compound Name7-sulfanylheptanoic acid
PubChem CID3016713
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name7-sulfanylheptanoic acid
SMILESO=C(O)CCCCCCS
InChIInChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)
InChIKeyAZJTUYPIWZAMTM-UHFFFAOYSA-N
XLogP1.95
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

alpha Lipoic acid
CID 864
Lipoic acid
CID 6112
Dihydrolipoic Acid
CID 421
(S)-lipoic acid
CID 445125
(R)-Dihydrolipoic acid
CID 9834298
11-Mercaptoundecanoic Acid
CID 543502
Dihydrolipoate
CID 5460324
6-Sulfanylhexanoic acid
CID 329113
12-Mercaptododecanoic acid
CID 566670
16-Mercaptohexadecanoic acid
CID 3522585
Octanoic acid, 8-mercapto-
CID 156289
14-Mercaptotetradecanoic acid
CID 58675995

Frequently Asked Questions

What is the IUPAC name of 7-sulfanylheptanoic acid?
The IUPAC name of 7-sulfanylheptanoic acid (CID 3016713) is 7-sulfanylheptanoic acid.
What is the SMILES notation for 7-sulfanylheptanoic acid?
The canonical SMILES for 7-sulfanylheptanoic acid is O=C(O)CCCCCCS.
What is the InChIKey of 7-sulfanylheptanoic acid?
The InChIKey is AZJTUYPIWZAMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9).
What are the key properties of 7-sulfanylheptanoic acid?
7-sulfanylheptanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-sulfanylheptanoic acid is sourced from PubChem (CID 3016713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).