2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene

C14H10ClNO2S2 — CID 118625260

IUPAC2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(N=C=S)cc2Cl)cc1
InChIInChI=1S/C14H10ClNO2S2/c1-20(17,18)12-5-2-10(3-6-12)13-7-4-11(16-9-19)8-14(13)15/h2-8H,1H3
InChIKeyGQSPDVJVYRVNII-UHFFFAOYSA-N
MW323.83 g/mol
LogP4.14
Rot. Bonds3

About 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene

2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene (PubChem CID 118625260) has the molecular formula C14H10ClNO2S2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene
PubChem CID118625260
Molecular FormulaC14H10ClNO2S2
Molecular Weight323.83 g/mol
Exact Mass322.98
IUPAC Name2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(N=C=S)cc2Cl)cc1
InChIInChI=1S/C14H10ClNO2S2/c1-20(17,18)12-5-2-10(3-6-12)13-7-4-11(16-9-19)8-14(13)15/h2-8H,1H3
InChIKeyGQSPDVJVYRVNII-UHFFFAOYSA-N
XLogP4.14
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene?
The IUPAC name of 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene (CID 118625260) is 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene.
What is the SMILES notation for 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene?
The canonical SMILES for 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene is CS(=O)(=O)c1ccc(-c2ccc(N=C=S)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene?
The InChIKey is GQSPDVJVYRVNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S2/c1-20(17,18)12-5-2-10(3-6-12)13-7-4-11(16-9-19)8-14(13)15/h2-8H,1H3.
What are the key properties of 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene?
2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene has a molecular weight of 323.83 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene is sourced from PubChem (CID 118625260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).