2,4,5-trimethylbenzenecarbothioyl chloride

C10H11ClS — CID 150447930

IUPAC2,4,5-trimethylbenzenecarbothioyl chloride
SMILESCc1cc(C)c(C(=S)Cl)cc1C
InChIInChI=1S/C10H11ClS/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3
InChIKeyHNECWDLPSYTJSH-UHFFFAOYSA-N
MW198.72 g/mol
LogP3.53
Rot. Bonds1

About 2,4,5-trimethylbenzenecarbothioyl chloride

2,4,5-trimethylbenzenecarbothioyl chloride (PubChem CID 150447930) has the molecular formula C10H11ClS and a molecular weight of 198.72 g/mol. Its IUPAC name is 2,4,5-trimethylbenzenecarbothioyl chloride.

Molecular Properties

Compound Name2,4,5-trimethylbenzenecarbothioyl chloride
PubChem CID150447930
Molecular FormulaC10H11ClS
Molecular Weight198.72 g/mol
Exact Mass198.03
IUPAC Name2,4,5-trimethylbenzenecarbothioyl chloride
SMILESCc1cc(C)c(C(=S)Cl)cc1C
InChIInChI=1S/C10H11ClS/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3
InChIKeyHNECWDLPSYTJSH-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethylbenzenecarbothioyl chloride?
The IUPAC name of 2,4,5-trimethylbenzenecarbothioyl chloride (CID 150447930) is 2,4,5-trimethylbenzenecarbothioyl chloride.
What is the SMILES notation for 2,4,5-trimethylbenzenecarbothioyl chloride?
The canonical SMILES for 2,4,5-trimethylbenzenecarbothioyl chloride is Cc1cc(C)c(C(=S)Cl)cc1C.
What is the InChIKey of 2,4,5-trimethylbenzenecarbothioyl chloride?
The InChIKey is HNECWDLPSYTJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClS/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3.
What are the key properties of 2,4,5-trimethylbenzenecarbothioyl chloride?
2,4,5-trimethylbenzenecarbothioyl chloride has a molecular weight of 198.72 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethylbenzenecarbothioyl chloride is sourced from PubChem (CID 150447930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).