2-(sulfinomethyl)hexanoic acid

C7H14O4S — CID 174372022

IUPAC2-(sulfinomethyl)hexanoic acid
SMILESCCCCC(CS(=O)O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-2-3-4-6(7(8)9)5-12(10)11/h6H,2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyNDPQRKCAPJAOTL-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.10
Rot. Bonds6

About 2-(sulfinomethyl)hexanoic acid

2-(sulfinomethyl)hexanoic acid (PubChem CID 174372022) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is 2-(sulfinomethyl)hexanoic acid.

Molecular Properties

Compound Name2-(sulfinomethyl)hexanoic acid
PubChem CID174372022
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name2-(sulfinomethyl)hexanoic acid
SMILESCCCCC(CS(=O)O)C(=O)O
InChIInChI=1S/C7H14O4S/c1-2-3-4-6(7(8)9)5-12(10)11/h6H,2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyNDPQRKCAPJAOTL-UHFFFAOYSA-N
XLogP1.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(sulfinomethyl)hexanoic acid 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

CID 87702087
CID 87702087
azane;2,7-dibutyloctanedioic acid
CID 174821009
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
λ2-stannane;2-propylhexanoic acid
CID 174232814
2-ethylhexanoic acid;palladium(2+)
CID 18629949
phosphane;2-propylhexanoic acid
CID 87429538
(2S)-2-butyldecanoic acid
CID 98176194
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
bis(2-ethylhexanoic acid);manganese
CID 173402583
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722

Frequently Asked Questions

What is the IUPAC name of 2-(sulfinomethyl)hexanoic acid?
The IUPAC name of 2-(sulfinomethyl)hexanoic acid (CID 174372022) is 2-(sulfinomethyl)hexanoic acid.
What is the SMILES notation for 2-(sulfinomethyl)hexanoic acid?
The canonical SMILES for 2-(sulfinomethyl)hexanoic acid is CCCCC(CS(=O)O)C(=O)O.
What is the InChIKey of 2-(sulfinomethyl)hexanoic acid?
The InChIKey is NDPQRKCAPJAOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-2-3-4-6(7(8)9)5-12(10)11/h6H,2-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(sulfinomethyl)hexanoic acid?
2-(sulfinomethyl)hexanoic acid has a molecular weight of 194.25 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfinomethyl)hexanoic acid is sourced from PubChem (CID 174372022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).