2-isocyanato-4-methylsulfanylhexanoic acid

C8H13NO3S — CID 57037762

IUPAC2-isocyanato-4-methylsulfanylhexanoic acid
SMILESCCC(CC(N=C=O)C(=O)O)SC
InChIInChI=1S/C8H13NO3S/c1-3-6(13-2)4-7(8(11)12)9-5-10/h6-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyVLKCAJVDSKPHMH-UHFFFAOYSA-N
MW203.26 g/mol
LogP1.31
Rot. Bonds6

About 2-isocyanato-4-methylsulfanylhexanoic acid

2-isocyanato-4-methylsulfanylhexanoic acid (PubChem CID 57037762) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-isocyanato-4-methylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-isocyanato-4-methylsulfanylhexanoic acid
PubChem CID57037762
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-isocyanato-4-methylsulfanylhexanoic acid
SMILESCCC(CC(N=C=O)C(=O)O)SC
InChIInChI=1S/C8H13NO3S/c1-3-6(13-2)4-7(8(11)12)9-5-10/h6-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyVLKCAJVDSKPHMH-UHFFFAOYSA-N
XLogP1.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-isocyanato-4-methylsulfanylhexanoic 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

2-isocyanato-4-methylheptanoic acid
CID 53411176
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
(2R)-2-isocyanato-4,4-dimethylpentanoic acid
CID 87772661
2-isocyanatobutanedioic acid
CID 18517516
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
4-methylsulfanylhexan-2-one
CID 87313062
2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 174375456
4-isocyanatohexanoic acid
CID 87061372
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
(2S)-2-(methylideneamino)butanoic acid
CID 163502880
ethyl 2-isocyanatohexanoate
CID 86762632
sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate
CID 174885273

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-methylsulfanylhexanoic acid?
The IUPAC name of 2-isocyanato-4-methylsulfanylhexanoic acid (CID 57037762) is 2-isocyanato-4-methylsulfanylhexanoic acid.
What is the SMILES notation for 2-isocyanato-4-methylsulfanylhexanoic acid?
The canonical SMILES for 2-isocyanato-4-methylsulfanylhexanoic acid is CCC(CC(N=C=O)C(=O)O)SC.
What is the InChIKey of 2-isocyanato-4-methylsulfanylhexanoic acid?
The InChIKey is VLKCAJVDSKPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-6(13-2)4-7(8(11)12)9-5-10/h6-7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-isocyanato-4-methylsulfanylhexanoic acid?
2-isocyanato-4-methylsulfanylhexanoic acid has a molecular weight of 203.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methylsulfanylhexanoic acid is sourced from PubChem (CID 57037762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).