(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid

C9H10BrNO2S — CID 88829938

IUPAC(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
SMILESCc1cc(Br)ccc1SN(C)C(=O)O
InChIInChI=1S/C9H10BrNO2S/c1-6-5-7(10)3-4-8(6)14-11(2)9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyUFBMUGRMHIRFKP-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.37
Rot. Bonds2

About (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid

(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid (PubChem CID 88829938) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
PubChem CID88829938
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Name(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid
SMILESCc1cc(Br)ccc1SN(C)C(=O)O
InChIInChI=1S/C9H10BrNO2S/c1-6-5-7(10)3-4-8(6)14-11(2)9(12)13/h3-5H,1-2H3,(H,12,13)
InChIKeyUFBMUGRMHIRFKP-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic 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

S-(4-bromo-2-methylphenyl) chloromethanethioate
CID 2757065
4-bromo-1-hydroxysulfanyl-2-methylbenzene
CID 175413472
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573794
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
tert-butyl 2-(4-bromo-2-methylphenyl)sulfanyl-2-methylpropanoate
CID 59983489
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
4-(4-bromo-2-methylphenyl)sulfanylphenol
CID 91877655
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide
CID 55452932
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551142

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid?
The IUPAC name of (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid (CID 88829938) is (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid.
What is the SMILES notation for (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid?
The canonical SMILES for (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid is Cc1cc(Br)ccc1SN(C)C(=O)O.
What is the InChIKey of (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid?
The InChIKey is UFBMUGRMHIRFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-6-5-7(10)3-4-8(6)14-11(2)9(12)13/h3-5H,1-2H3,(H,12,13).
What are the key properties of (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid?
(4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid has a molecular weight of 276.16 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)sulfanyl-methylcarbamic acid is sourced from PubChem (CID 88829938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).