2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride

C13H17ClOS — CID 125469373

IUPAC2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride
SMILESCCc1c(C(=O)Cl)ccc(C(C)C)c1SC
InChIInChI=1S/C13H17ClOS/c1-5-9-11(13(14)15)7-6-10(8(2)3)12(9)16-4/h6-8H,5H2,1-4H3
InChIKeyLDCHGUAJAYYGJG-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.47
Rot. Bonds4

About 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride

2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride (PubChem CID 125469373) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride.

Molecular Properties

Compound Name2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride
PubChem CID125469373
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride
SMILESCCc1c(C(=O)Cl)ccc(C(C)C)c1SC
InChIInChI=1S/C13H17ClOS/c1-5-9-11(13(14)15)7-6-10(8(2)3)12(9)16-4/h6-8H,5H2,1-4H3
InChIKeyLDCHGUAJAYYGJG-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropylsulfanyl-2-ethyl-4-propan-2-ylbenzoyl chloride
CID 125469440
3-ethyl-2-methylsulfanyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 155183427
2-propan-2-ylbenzene-1,4-dicarbonyl chloride
CID 139767671
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
2-butan-2-ylbenzene-1,3-dicarbonyl chloride
CID 139767662
4-cyclopropyl-2-ethyl-3-methylsulfonylbenzoyl chloride
CID 125469252
1-chloro-2-methylsulfanyl-3-propan-2-ylbenzene
CID 142329867
4-chloro-3-(ethylsulfanylmethyl)-2-methylsulfanylbenzoic acid
CID 18950329
1-(5-ethyl-2-propan-2-ylphenyl)ethanone
CID 117281997
3-cyclopropylsulfonyl-2-methyl-4-propan-2-ylbenzoyl chloride
CID 125469505

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride?
The IUPAC name of 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride (CID 125469373) is 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride.
What is the SMILES notation for 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride?
The canonical SMILES for 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride is CCc1c(C(=O)Cl)ccc(C(C)C)c1SC.
What is the InChIKey of 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride?
The InChIKey is LDCHGUAJAYYGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-5-9-11(13(14)15)7-6-10(8(2)3)12(9)16-4/h6-8H,5H2,1-4H3.
What are the key properties of 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride?
2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride has a molecular weight of 256.80 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylsulfanyl-4-propan-2-ylbenzoyl chloride is sourced from PubChem (CID 125469373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).