3-methyl-2-(3-methylphenyl)butanethioyl chloride

C12H15ClS — CID 88691475

IUPAC3-methyl-2-(3-methylphenyl)butanethioyl chloride
SMILESCc1cccc(C(C(=S)Cl)C(C)C)c1
InChIInChI=1S/C12H15ClS/c1-8(2)11(12(13)14)10-6-4-5-9(3)7-10/h4-8,11H,1-3H3
InChIKeyRBISGXWZXORQQN-UHFFFAOYSA-N
MW226.77 g/mol
LogP4.30
Rot. Bonds3

About 3-methyl-2-(3-methylphenyl)butanethioyl chloride

3-methyl-2-(3-methylphenyl)butanethioyl chloride (PubChem CID 88691475) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 3-methyl-2-(3-methylphenyl)butanethioyl chloride.

Molecular Properties

Compound Name3-methyl-2-(3-methylphenyl)butanethioyl chloride
PubChem CID88691475
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name3-methyl-2-(3-methylphenyl)butanethioyl chloride
SMILESCc1cccc(C(C(=S)Cl)C(C)C)c1
InChIInChI=1S/C12H15ClS/c1-8(2)11(12(13)14)10-6-4-5-9(3)7-10/h4-8,11H,1-3H3
InChIKeyRBISGXWZXORQQN-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.30
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 3-methyl-2-(3-methylphenyl)butanethioyl chloride?
The IUPAC name of 3-methyl-2-(3-methylphenyl)butanethioyl chloride (CID 88691475) is 3-methyl-2-(3-methylphenyl)butanethioyl chloride.
What is the SMILES notation for 3-methyl-2-(3-methylphenyl)butanethioyl chloride?
The canonical SMILES for 3-methyl-2-(3-methylphenyl)butanethioyl chloride is Cc1cccc(C(C(=S)Cl)C(C)C)c1.
What is the InChIKey of 3-methyl-2-(3-methylphenyl)butanethioyl chloride?
The InChIKey is RBISGXWZXORQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClS/c1-8(2)11(12(13)14)10-6-4-5-9(3)7-10/h4-8,11H,1-3H3.
What are the key properties of 3-methyl-2-(3-methylphenyl)butanethioyl chloride?
3-methyl-2-(3-methylphenyl)butanethioyl chloride has a molecular weight of 226.77 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylphenyl)butanethioyl chloride is sourced from PubChem (CID 88691475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).