1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone

C13H17ClOS — CID 107752683

IUPAC1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
SMILESCCC(C)CSCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClOS/c1-3-10(2)8-16-9-13(15)11-5-4-6-12(14)7-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyABXHQFIVQJQBIE-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.30
Rot. Bonds6

About 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone

1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone (PubChem CID 107752683) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
PubChem CID107752683
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
SMILESCCC(C)CSCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClOS/c1-3-10(2)8-16-9-13(15)11-5-4-6-12(14)7-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyABXHQFIVQJQBIE-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Chlorophenyl)ethanone
CID 14933
3'-Chloropropiophenone
CID 587128
2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
Benzoic acid, p-chlorothio-, S-2,3-epithiopropyl ester
CID 60386
2-(Methylsulfanyl)-1-phenylethan-1-one
CID 220651
1-(4-Chlorophenyl)-3-(phenylthio)-2-propen-1-one
CID 5653953
(E)-1,3-bis(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52944033
2-Tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 2798087
1-(3,4-Dichlorophenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427337
1-(3,4-Dichlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427339
1-(3,4-Dichlorophenyl)-2-propan-2-ylsulfanylcarbothioylsulfanylethanone
CID 44427340
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone (CID 107752683) is 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone is CCC(C)CSCC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
The InChIKey is ABXHQFIVQJQBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c1-3-10(2)8-16-9-13(15)11-5-4-6-12(14)7-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone?
1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone has a molecular weight of 256.80 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 107752683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).