2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid

C14H19NO3S2 — CID 90975989

IUPAC2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid
SMILESCc1ccccc1C(=S)C(C)CCNC(=O)CS(=O)O
InChIInChI=1S/C14H19NO3S2/c1-10-5-3-4-6-12(10)14(19)11(2)7-8-15-13(16)9-20(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPCMQZHMMPOOSIN-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.08
Rot. Bonds7

About 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid

2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid (PubChem CID 90975989) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid
PubChem CID90975989
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid
SMILESCc1ccccc1C(=S)C(C)CCNC(=O)CS(=O)O
InChIInChI=1S/C14H19NO3S2/c1-10-5-3-4-6-12(10)14(19)11(2)7-8-15-13(16)9-20(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPCMQZHMMPOOSIN-UHFFFAOYSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic 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-(2-amino-3-methylphenyl)sulfinyl-N-(3-methylbutyl)acetamide
CID 81187295
N-(3-hydroxybutyl)-3-(2-methylphenyl)butanamide
CID 111433573
2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
CID 47022755
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-[2-(2-chloropropanoylamino)ethyl]-2-methylbenzamide
CID 108574801
N-(2-aminoethyl)-3-(2-methylphenyl)propanamide
CID 62367065
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
N-(3-aminobutyl)-2-iodo-3-methylbenzamide
CID 103806260
2-methyl-N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]benzamide
CID 17251758

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid?
The IUPAC name of 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid (CID 90975989) is 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid?
The canonical SMILES for 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid is Cc1ccccc1C(=S)C(C)CCNC(=O)CS(=O)O.
What is the InChIKey of 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid?
The InChIKey is PCMQZHMMPOOSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-10-5-3-4-6-12(10)14(19)11(2)7-8-15-13(16)9-20(17)18/h3-6,11H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid?
2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid has a molecular weight of 313.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2-methylphenyl)-4-sulfanylidenebutyl]amino]-2-oxoethanesulfinic acid is sourced from PubChem (CID 90975989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).