2-benzylbenzenecarbothioyl chloride

C14H11ClS — CID 21317460

IUPAC2-benzylbenzenecarbothioyl chloride
SMILESS=C(Cl)c1ccccc1Cc1ccccc1
InChIInChI=1S/C14H11ClS/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyGHAMGMFVALAMTM-UHFFFAOYSA-N
MW246.76 g/mol
LogP4.19
Rot. Bonds3

About 2-benzylbenzenecarbothioyl chloride

2-benzylbenzenecarbothioyl chloride (PubChem CID 21317460) has the molecular formula C14H11ClS and a molecular weight of 246.76 g/mol. Its IUPAC name is 2-benzylbenzenecarbothioyl chloride.

Molecular Properties

Compound Name2-benzylbenzenecarbothioyl chloride
PubChem CID21317460
Molecular FormulaC14H11ClS
Molecular Weight246.76 g/mol
Exact Mass246.03
IUPAC Name2-benzylbenzenecarbothioyl chloride
SMILESS=C(Cl)c1ccccc1Cc1ccccc1
InChIInChI=1S/C14H11ClS/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyGHAMGMFVALAMTM-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 54.19
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-ethylbenzenecarbothioyl chloride
CID 23333077
1-benzyl-2-prop-1-en-2-ylbenzene
CID 12535340
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
bis(3-benzyl-2-chlorophenyl)methanone
CID 141224767
[(E)-2,3-dichloro-4-phenylbut-2-enyl]benzene
CID 10588550
[(2S)-1-amino-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7382431
1-(2-benzylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 159247184
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
2-benzylphenol;ethane
CID 91068983
lithium;2-benzylphenol;hydride
CID 174706000
3-benzyl-2-chloropyridine
CID 22768075
CID 22845526
CID 22845526

Frequently Asked Questions

What is the IUPAC name of 2-benzylbenzenecarbothioyl chloride?
The IUPAC name of 2-benzylbenzenecarbothioyl chloride (CID 21317460) is 2-benzylbenzenecarbothioyl chloride.
What is the SMILES notation for 2-benzylbenzenecarbothioyl chloride?
The canonical SMILES for 2-benzylbenzenecarbothioyl chloride is S=C(Cl)c1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzylbenzenecarbothioyl chloride?
The InChIKey is GHAMGMFVALAMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClS/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylbenzenecarbothioyl chloride?
2-benzylbenzenecarbothioyl chloride has a molecular weight of 246.76 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylbenzenecarbothioyl chloride is sourced from PubChem (CID 21317460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).