(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride

C11H11ClO2S — CID 154417690

IUPAC(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride
SMILESC[C@H](C(=O)Cl)C(S)C(=O)c1ccccc1
InChIInChI=1S/C11H11ClO2S/c1-7(11(12)14)10(15)9(13)8-5-3-2-4-6-8/h2-7,10,15H,1H3/t7-,10?/m0/s1
InChIKeyIPLFGWVDZLMLHF-BYDSUWOYSA-N
MW242.73 g/mol
LogP2.57
Rot. Bonds4

About (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride

(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride (PubChem CID 154417690) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride.

Molecular Properties

Compound Name(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride
PubChem CID154417690
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Name(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride
SMILESC[C@H](C(=O)Cl)C(S)C(=O)c1ccccc1
InChIInChI=1S/C11H11ClO2S/c1-7(11(12)14)10(15)9(13)8-5-3-2-4-6-8/h2-7,10,15H,1H3/t7-,10?/m0/s1
InChIKeyIPLFGWVDZLMLHF-BYDSUWOYSA-N
XLogP2.57
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-2-methyl-4-oxo-3-sulfanylbutanoic acid
CID 57018098
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
1-phenyl-2-(trichloro-λ4-tellanyl)propan-1-one
CID 134927288
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
(2R,3S)-2-hydroxy-3-methyl-1-phenylpent-4-en-1-one
CID 11735641
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S,3S)-3-(2-chlorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11846439
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride?
The IUPAC name of (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride (CID 154417690) is (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride.
What is the SMILES notation for (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride?
The canonical SMILES for (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride is C[C@H](C(=O)Cl)C(S)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride?
The InChIKey is IPLFGWVDZLMLHF-BYDSUWOYSA-N. The full InChI is InChI=1S/C11H11ClO2S/c1-7(11(12)14)10(15)9(13)8-5-3-2-4-6-8/h2-7,10,15H,1H3/t7-,10?/m0/s1.
What are the key properties of (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride?
(2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride has a molecular weight of 242.73 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-oxo-4-phenyl-3-sulfanylbutanoyl chloride is sourced from PubChem (CID 154417690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).