2-ethylbenzenecarbothioyl chloride

C9H9ClS — CID 23333077

IUPAC2-ethylbenzenecarbothioyl chloride
SMILESCCc1ccccc1C(=S)Cl
InChIInChI=1S/C9H9ClS/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
InChIKeyIGCQKINGBTYCBM-UHFFFAOYSA-N
MW184.69 g/mol
LogP3.16
Rot. Bonds2

About 2-ethylbenzenecarbothioyl chloride

2-ethylbenzenecarbothioyl chloride (PubChem CID 23333077) has the molecular formula C9H9ClS and a molecular weight of 184.69 g/mol. Its IUPAC name is 2-ethylbenzenecarbothioyl chloride.

Molecular Properties

Compound Name2-ethylbenzenecarbothioyl chloride
PubChem CID23333077
Molecular FormulaC9H9ClS
Molecular Weight184.69 g/mol
Exact Mass184.01
IUPAC Name2-ethylbenzenecarbothioyl chloride
SMILESCCc1ccccc1C(=S)Cl
InChIInChI=1S/C9H9ClS/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3
InChIKeyIGCQKINGBTYCBM-UHFFFAOYSA-N
XLogP3.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 53.16
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-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
2-[(2-chlorophenyl)methyl]benzenecarbothioyl chloride
CID 141301153
2-(2-hexyldecyl)benzenecarbothioyl chloride
CID 139709721
2-ethylbenzoic acid;tungsten
CID 23518478
4-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
1-(chloromethyl)-2-ethylbenzene
CID 524243
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
[(Z)-1-(2-ethylphenyl)propylideneamino]thiourea
CID 121010367
2-[(2-ethylphenoxy)methyl]benzoyl chloride
CID 19755754

Frequently Asked Questions

What is the IUPAC name of 2-ethylbenzenecarbothioyl chloride?
The IUPAC name of 2-ethylbenzenecarbothioyl chloride (CID 23333077) is 2-ethylbenzenecarbothioyl chloride.
What is the SMILES notation for 2-ethylbenzenecarbothioyl chloride?
The canonical SMILES for 2-ethylbenzenecarbothioyl chloride is CCc1ccccc1C(=S)Cl.
What is the InChIKey of 2-ethylbenzenecarbothioyl chloride?
The InChIKey is IGCQKINGBTYCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClS/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 2-ethylbenzenecarbothioyl chloride?
2-ethylbenzenecarbothioyl chloride has a molecular weight of 184.69 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbenzenecarbothioyl chloride is sourced from PubChem (CID 23333077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).