2-sulfanylheptanoate

C7H13O2S- — CID 22594709

IUPAC2-sulfanylheptanoate
SMILESCCCCCC(S)C(=O)[O-]
InChIInChI=1S/C7H14O2S/c1-2-3-4-5-6(10)7(8)9/h6,10H,2-5H2,1H3,(H,8,9)/p-1
InChIKeyBZGHIQTWNAKSCX-UHFFFAOYSA-M
MW161.25 g/mol
LogP0.62
Rot. Bonds5

About 2-sulfanylheptanoate

2-sulfanylheptanoate (PubChem CID 22594709) has the molecular formula C7H13O2S- and a molecular weight of 161.25 g/mol. Its IUPAC name is 2-sulfanylheptanoate.

Molecular Properties

Compound Name2-sulfanylheptanoate
PubChem CID22594709
Molecular FormulaC7H13O2S-
Molecular Weight161.25 g/mol
Exact Mass161.06
IUPAC Name2-sulfanylheptanoate
SMILESCCCCCC(S)C(=O)[O-]
InChIInChI=1S/C7H14O2S/c1-2-3-4-5-6(10)7(8)9/h6,10H,2-5H2,1H3,(H,8,9)/p-1
InChIKeyBZGHIQTWNAKSCX-UHFFFAOYSA-M
XLogP0.62
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfanylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
2,8-bis(sulfanyl)octanoate
CID 23298468
2-sulfanylicosanoic acid
CID 18417186
bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
CID 23056139
CID 160996174
CID 160996174
(2R)-2-sulfanyloctanamide
CID 141157978
2,3-dioctadecylbutanedioate
CID 21183582
dilithium;2-pentylpropanedioate
CID 139411543
(2R)-2-hydroxyheptanoate
CID 7054559
(2S)-2-hydroxyoctadecanoate
CID 21145041
disodium;2-undecylpropanedioate
CID 139411931
2-butylnonanoate
CID 20977072

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylheptanoate?
The IUPAC name of 2-sulfanylheptanoate (CID 22594709) is 2-sulfanylheptanoate.
What is the SMILES notation for 2-sulfanylheptanoate?
The canonical SMILES for 2-sulfanylheptanoate is CCCCCC(S)C(=O)[O-].
What is the InChIKey of 2-sulfanylheptanoate?
The InChIKey is BZGHIQTWNAKSCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O2S/c1-2-3-4-5-6(10)7(8)9/h6,10H,2-5H2,1H3,(H,8,9)/p-1.
What are the key properties of 2-sulfanylheptanoate?
2-sulfanylheptanoate has a molecular weight of 161.25 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylheptanoate is sourced from PubChem (CID 22594709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).