4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol

C15H12ClNS2 — CID 143047214

IUPAC4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol
SMILESCn1sc(-c2ccc(S)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNS2/c1-17-14(10-2-6-12(16)7-3-10)15(19-17)11-4-8-13(18)9-5-11/h2-9,18H,1H3
InChIKeyCZARVAKARCJOEI-UHFFFAOYSA-N
MW305.86 g/mol
LogP5.36
Rot. Bonds2

About 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol

4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol (PubChem CID 143047214) has the molecular formula C15H12ClNS2 and a molecular weight of 305.86 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol
PubChem CID143047214
Molecular FormulaC15H12ClNS2
Molecular Weight305.86 g/mol
Exact Mass305.01
IUPAC Name4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol
SMILESCn1sc(-c2ccc(S)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNS2/c1-17-14(10-2-6-12(16)7-3-10)15(19-17)11-4-8-13(18)9-5-11/h2-9,18H,1H3
InChIKeyCZARVAKARCJOEI-UHFFFAOYSA-N
XLogP5.36
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.86
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol?
The IUPAC name of 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol (CID 143047214) is 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol?
The canonical SMILES for 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol is Cn1sc(-c2ccc(S)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol?
The InChIKey is CZARVAKARCJOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS2/c1-17-14(10-2-6-12(16)7-3-10)15(19-17)11-4-8-13(18)9-5-11/h2-9,18H,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol?
4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol has a molecular weight of 305.86 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-2-methylthiazet-4-yl]benzenethiol is sourced from PubChem (CID 143047214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).