2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride

C14H10Cl2S — CID 141301153

IUPAC2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride
SMILESS=C(Cl)c1ccccc1Cc1ccccc1Cl
InChIInChI=1S/C14H10Cl2S/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1-8H,9H2
InChIKeyNWXYPKZVLCPDRE-UHFFFAOYSA-N
MW281.21 g/mol
LogP4.85
Rot. Bonds3

About 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride

2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride (PubChem CID 141301153) has the molecular formula C14H10Cl2S and a molecular weight of 281.21 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride
PubChem CID141301153
Molecular FormulaC14H10Cl2S
Molecular Weight281.21 g/mol
Exact Mass279.99
IUPAC Name2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride
SMILESS=C(Cl)c1ccccc1Cc1ccccc1Cl
InChIInChI=1S/C14H10Cl2S/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1-8H,9H2
InChIKeyNWXYPKZVLCPDRE-UHFFFAOYSA-N
XLogP4.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzylbenzenecarbothioyl chloride
CID 21317460
2-ethylbenzenecarbothioyl chloride
CID 23333077
1-chloro-2-[(E)-2,3,4-trichlorobut-2-enyl]benzene
CID 12502551
2-amino-3-[(2-chlorophenyl)methyl]phenol
CID 105493756
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
2-chlorobenzenecarbothioamide
CID 139147259
bis[2-[(2-chlorophenyl)methyl]-4-fluorophenyl]methanone
CID 123134509
O-[(2-chlorophenyl)methyl] N-aminocarbamothioate;hydrochloride
CID 164664890
1-[(2-chlorophenyl)methyl]-2-fluoro-3-methylbenzene
CID 130411639
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
(2-chlorophenyl)-dideuteriomethanol
CID 142596700
1-chloro-2-ethylbenzene;dihydroxy(oxo)phosphanium
CID 70452209

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride?
The IUPAC name of 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride (CID 141301153) is 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride is S=C(Cl)c1ccccc1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride?
The InChIKey is NWXYPKZVLCPDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2S/c15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(16)17/h1-8H,9H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride?
2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride has a molecular weight of 281.21 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride is sourced from PubChem (CID 141301153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).