O-(4-chloro-2-methylphenyl) carbamothioate

C8H8ClNOS — CID 14501402

IUPACO-(4-chloro-2-methylphenyl) carbamothioate
SMILESCc1cc(Cl)ccc1OC(N)=S
InChIInChI=1S/C8H8ClNOS/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H2,10,12)
InChIKeyYINKCVIXZYMYOP-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.27
Rot. Bonds1

About O-(4-chloro-2-methylphenyl) carbamothioate

O-(4-chloro-2-methylphenyl) carbamothioate (PubChem CID 14501402) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is O-(4-chloro-2-methylphenyl) carbamothioate.

Molecular Properties

Compound NameO-(4-chloro-2-methylphenyl) carbamothioate
PubChem CID14501402
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC NameO-(4-chloro-2-methylphenyl) carbamothioate
SMILESCc1cc(Cl)ccc1OC(N)=S
InChIInChI=1S/C8H8ClNOS/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H2,10,12)
InChIKeyYINKCVIXZYMYOP-UHFFFAOYSA-N
XLogP2.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-chloro-2-methylphenyl) carbamothioate?
The IUPAC name of O-(4-chloro-2-methylphenyl) carbamothioate (CID 14501402) is O-(4-chloro-2-methylphenyl) carbamothioate.
What is the SMILES notation for O-(4-chloro-2-methylphenyl) carbamothioate?
The canonical SMILES for O-(4-chloro-2-methylphenyl) carbamothioate is Cc1cc(Cl)ccc1OC(N)=S.
What is the InChIKey of O-(4-chloro-2-methylphenyl) carbamothioate?
The InChIKey is YINKCVIXZYMYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H2,10,12).
What are the key properties of O-(4-chloro-2-methylphenyl) carbamothioate?
O-(4-chloro-2-methylphenyl) carbamothioate has a molecular weight of 201.68 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-chloro-2-methylphenyl) carbamothioate is sourced from PubChem (CID 14501402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).