(2-methylphenyl)-sulfanylcarbamic acid

C8H9NO2S — CID 57114272

IUPAC(2-methylphenyl)-sulfanylcarbamic acid
SMILESCc1ccccc1N(S)C(=O)O
InChIInChI=1S/C8H9NO2S/c1-6-4-2-3-5-7(6)9(12)8(10)11/h2-5,12H,1H3,(H,10,11)
InChIKeyCOIZIWDMTZIULA-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.32
Rot. Bonds1

About (2-methylphenyl)-sulfanylcarbamic acid

(2-methylphenyl)-sulfanylcarbamic acid (PubChem CID 57114272) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is (2-methylphenyl)-sulfanylcarbamic acid.

Molecular Properties

Compound Name(2-methylphenyl)-sulfanylcarbamic acid
PubChem CID57114272
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name(2-methylphenyl)-sulfanylcarbamic acid
SMILESCc1ccccc1N(S)C(=O)O
InChIInChI=1S/C8H9NO2S/c1-6-4-2-3-5-7(6)9(12)8(10)11/h2-5,12H,1H3,(H,10,11)
InChIKeyCOIZIWDMTZIULA-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-sulfanylcarbamic acid?
The IUPAC name of (2-methylphenyl)-sulfanylcarbamic acid (CID 57114272) is (2-methylphenyl)-sulfanylcarbamic acid.
What is the SMILES notation for (2-methylphenyl)-sulfanylcarbamic acid?
The canonical SMILES for (2-methylphenyl)-sulfanylcarbamic acid is Cc1ccccc1N(S)C(=O)O.
What is the InChIKey of (2-methylphenyl)-sulfanylcarbamic acid?
The InChIKey is COIZIWDMTZIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-6-4-2-3-5-7(6)9(12)8(10)11/h2-5,12H,1H3,(H,10,11).
What are the key properties of (2-methylphenyl)-sulfanylcarbamic acid?
(2-methylphenyl)-sulfanylcarbamic acid has a molecular weight of 183.23 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-sulfanylcarbamic acid is sourced from PubChem (CID 57114272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).