2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone

C12H18OS2 — CID 107752853

IUPAC2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CSCCC(C)C)s1
InChIInChI=1S/C12H18OS2/c1-9(2)6-7-14-8-11(13)12-5-4-10(3)15-12/h4-5,9H,6-8H2,1-3H3
InChIKeyBJTPCTCHMBIMQF-UHFFFAOYSA-N
MW242.41 g/mol
LogP4.02
Rot. Bonds6

About 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone

2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 107752853) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID107752853
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CSCCC(C)C)s1
InChIInChI=1S/C12H18OS2/c1-9(2)6-7-14-8-11(13)12-5-4-10(3)15-12/h4-5,9H,6-8H2,1-3H3
InChIKeyBJTPCTCHMBIMQF-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(3-methylbutyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 61429349
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
1-(4-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752789
(4S)-4,5-dihydroxy-1-(5-methylthiophen-2-yl)pentan-1-one
CID 149121842
1-(2-bromophenyl)-2-(3-methylbutylsulfanyl)ethanone
CID 107752836
2-[methyl(4-methylpentan-2-yl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 54999646
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 115480651
2-hydroxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 103451511
2-[(E)-1,2-difluoro-2-(5-methylthiophen-2-yl)ethenyl]-5-methylthiophene
CID 10912143
2-(3,4-difluorophenyl)sulfanyl-1-(5-methylthiophen-2-yl)ethanone
CID 43224978
4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367802

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone (CID 107752853) is 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CSCCC(C)C)s1.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is BJTPCTCHMBIMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-9(2)6-7-14-8-11(13)12-5-4-10(3)15-12/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone?
2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 242.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 107752853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).