(5-chloro-2-isothiocyanatophenyl)-phenylmethanone

C14H8ClNOS — CID 5200219

IUPAC(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1N=C=S
InChIInChI=1S/C14H8ClNOS/c15-11-6-7-13(16-9-18)12(8-11)14(17)10-4-2-1-3-5-10/h1-8H
InChIKeyRKOZSWONNDQHJC-UHFFFAOYSA-N
MW273.74 g/mol
LogP4.31
Rot. Bonds3

About (5-chloro-2-isothiocyanatophenyl)-phenylmethanone

(5-chloro-2-isothiocyanatophenyl)-phenylmethanone (PubChem CID 5200219) has the molecular formula C14H8ClNOS and a molecular weight of 273.74 g/mol. Its IUPAC name is (5-chloro-2-isothiocyanatophenyl)-phenylmethanone.

Molecular Properties

Compound Name(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
PubChem CID5200219
Molecular FormulaC14H8ClNOS
Molecular Weight273.74 g/mol
Exact Mass273.00
IUPAC Name(5-chloro-2-isothiocyanatophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1N=C=S
InChIInChI=1S/C14H8ClNOS/c15-11-6-7-13(16-9-18)12(8-11)14(17)10-4-2-1-3-5-10/h1-8H
InChIKeyRKOZSWONNDQHJC-UHFFFAOYSA-N
XLogP4.31
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-2-[(4-chlorophenyl)diazenyl]phenyl]-phenylmethanone
CID 102337066
(2-isothiocyanato-4-methylphenyl)-phenylmethanone
CID 18975079
methyl N-(2-benzoyl-4-chlorophenyl)benzenecarboximidate
CID 139227476
(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
CID 169352086
2-benzoyl-4-chlorobenzenesulfonyl chloride
CID 2756600
[4-(aminomethyl)-2-isothiocyanatophenyl]-phenylmethanone
CID 174433842
[5-chloro-2-[(3-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 23766024
1-isothiocyanato-2-(1,2,2-triphenylethenyl)benzene
CID 168721468
(5-fluoro-2-isocyanatophenyl)-phenylmethanone
CID 169352277
2-benzoyl-5-chlorobenzenesulfonyl chloride
CID 154105826
[5-chloro-2-[1-(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethylideneamino]phenyl]-phenylmethanone
CID 135672124
[5-bromo-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 3883823

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-isothiocyanatophenyl)-phenylmethanone?
The IUPAC name of (5-chloro-2-isothiocyanatophenyl)-phenylmethanone (CID 5200219) is (5-chloro-2-isothiocyanatophenyl)-phenylmethanone.
What is the SMILES notation for (5-chloro-2-isothiocyanatophenyl)-phenylmethanone?
The canonical SMILES for (5-chloro-2-isothiocyanatophenyl)-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1N=C=S.
What is the InChIKey of (5-chloro-2-isothiocyanatophenyl)-phenylmethanone?
The InChIKey is RKOZSWONNDQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNOS/c15-11-6-7-13(16-9-18)12(8-11)14(17)10-4-2-1-3-5-10/h1-8H.
What are the key properties of (5-chloro-2-isothiocyanatophenyl)-phenylmethanone?
(5-chloro-2-isothiocyanatophenyl)-phenylmethanone has a molecular weight of 273.74 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-isothiocyanatophenyl)-phenylmethanone is sourced from PubChem (CID 5200219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).