S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate

C12H13ClO2S — CID 23347620

IUPACS-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCC(C)C(=O)Cl)cc1
InChIInChI=1S/C12H13ClO2S/c1-8-3-5-10(6-4-8)12(15)16-7-9(2)11(13)14/h3-6,9H,7H2,1-2H3
InChIKeyNQXNAPVRTKCLEF-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.27
Rot. Bonds4

About S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate

S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate (PubChem CID 23347620) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate
PubChem CID23347620
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC NameS-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate
SMILESCc1ccc(C(=O)SCC(C)C(=O)Cl)cc1
InChIInChI=1S/C12H13ClO2S/c1-8-3-5-10(6-4-8)12(15)16-7-9(2)11(13)14/h3-6,9H,7H2,1-2H3
InChIKeyNQXNAPVRTKCLEF-UHFFFAOYSA-N
XLogP3.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid
CID 57168642
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
S-ethyl 4-methylbenzenecarbothioate
CID 11182981
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
4-methylbenzoyl chloride
CID 13405
S-(2-cyanoethyl) 4-methylbenzenecarbothioate
CID 146534454
methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate
CID 54498196
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
2-(4-methylphenyl)propanoyl chloride
CID 14946079
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
5,6,9-trimethyldecan-2-yl 4-methylbenzoate
CID 144725619
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742

Frequently Asked Questions

What is the IUPAC name of S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate?
The IUPAC name of S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate (CID 23347620) is S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate.
What is the SMILES notation for S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate?
The canonical SMILES for S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate is Cc1ccc(C(=O)SCC(C)C(=O)Cl)cc1.
What is the InChIKey of S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate?
The InChIKey is NQXNAPVRTKCLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c1-8-3-5-10(6-4-8)12(15)16-7-9(2)11(13)14/h3-6,9H,7H2,1-2H3.
What are the key properties of S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate?
S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate has a molecular weight of 256.75 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate is sourced from PubChem (CID 23347620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).