sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid

C11H15NO2S — CID 88526762

IUPACsulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid
SMILESCc1cc(N(CS)C(=O)O)cc(C)c1C
InChIInChI=1S/C11H15NO2S/c1-7-4-10(5-8(2)9(7)3)12(6-15)11(13)14/h4-5,15H,6H2,1-3H3,(H,13,14)
InChIKeyFNNCMGCDNATQPO-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.98
Rot. Bonds2

About sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid

sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid (PubChem CID 88526762) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid.

Molecular Properties

Compound Namesulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid
PubChem CID88526762
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namesulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid
SMILESCc1cc(N(CS)C(=O)O)cc(C)c1C
InChIInChI=1S/C11H15NO2S/c1-7-4-10(5-8(2)9(7)3)12(6-15)11(13)14/h4-5,15H,6H2,1-3H3,(H,13,14)
InChIKeyFNNCMGCDNATQPO-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid?
The IUPAC name of sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid (CID 88526762) is sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid.
What is the SMILES notation for sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid?
The canonical SMILES for sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid is Cc1cc(N(CS)C(=O)O)cc(C)c1C.
What is the InChIKey of sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid?
The InChIKey is FNNCMGCDNATQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-4-10(5-8(2)9(7)3)12(6-15)11(13)14/h4-5,15H,6H2,1-3H3,(H,13,14).
What are the key properties of sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid?
sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid has a molecular weight of 225.31 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid is sourced from PubChem (CID 88526762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).