methyl-(3-methylphenyl)sulfanylcarbamic acid

C9H11NO2S — CID 19991655

IUPACmethyl-(3-methylphenyl)sulfanylcarbamic acid
SMILESCc1cccc(SN(C)C(=O)O)c1
InChIInChI=1S/C9H11NO2S/c1-7-4-3-5-8(6-7)13-10(2)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyNECKOJARRSEILV-UHFFFAOYSA-N
MW197.26 g/mol
LogP2.61
Rot. Bonds2

About methyl-(3-methylphenyl)sulfanylcarbamic acid

methyl-(3-methylphenyl)sulfanylcarbamic acid (PubChem CID 19991655) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl-(3-methylphenyl)sulfanylcarbamic acid.

Molecular Properties

Compound Namemethyl-(3-methylphenyl)sulfanylcarbamic acid
PubChem CID19991655
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl-(3-methylphenyl)sulfanylcarbamic acid
SMILESCc1cccc(SN(C)C(=O)O)c1
InChIInChI=1S/C9H11NO2S/c1-7-4-3-5-8(6-7)13-10(2)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyNECKOJARRSEILV-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl-(3-methylphenyl)sulfanylcarbamic 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

3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
acetic acid;azane;1,3-xylene
CID 21426934
di(propan-2-yl)carbamic acid;1,3-xylene
CID 175568368
2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099135
methyl-[6-(3-methylphenyl)sulfanyl-1H-benzimidazol-2-yl]carbamic acid
CID 54526417
5-(3-methylphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162518
3-[(3-methylphenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 55246473
(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
CID 88829938
3-methylbenzoic acid
CID 7418
oxaldehydic acid;1,3-xylene
CID 175563573
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylphenyl)sulfanylcarbamic acid?
The IUPAC name of methyl-(3-methylphenyl)sulfanylcarbamic acid (CID 19991655) is methyl-(3-methylphenyl)sulfanylcarbamic acid.
What is the SMILES notation for methyl-(3-methylphenyl)sulfanylcarbamic acid?
The canonical SMILES for methyl-(3-methylphenyl)sulfanylcarbamic acid is Cc1cccc(SN(C)C(=O)O)c1.
What is the InChIKey of methyl-(3-methylphenyl)sulfanylcarbamic acid?
The InChIKey is NECKOJARRSEILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7-4-3-5-8(6-7)13-10(2)9(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of methyl-(3-methylphenyl)sulfanylcarbamic acid?
methyl-(3-methylphenyl)sulfanylcarbamic acid has a molecular weight of 197.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylphenyl)sulfanylcarbamic acid is sourced from PubChem (CID 19991655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).