1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone

C16H24OS — CID 60625119

IUPAC1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24OS/c1-12(2)10-18-11-15(17)13-6-8-14(9-7-13)16(3,4)5/h6-9,12H,10-11H2,1-5H3
InChIKeyNRSSMCJXPCJTPW-UHFFFAOYSA-N
MW264.43 g/mol
LogP4.56
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone

1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone (PubChem CID 60625119) has the molecular formula C16H24OS and a molecular weight of 264.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
PubChem CID60625119
Molecular FormulaC16H24OS
Molecular Weight264.43 g/mol
Exact Mass264.15
IUPAC Name1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone
SMILESCC(C)CSCC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24OS/c1-12(2)10-18-11-15(17)13-6-8-14(9-7-13)16(3,4)5/h6-9,12H,10-11H2,1-5H3
InChIKeyNRSSMCJXPCJTPW-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
1-(4-bromophenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412794
1-(4-ethoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412755
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 66106063
2-(2-methylpropylsulfanyl)-1-pyrimidin-5-ylethanone
CID 65138403
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412758
2-(2-methylpropylsulfanyl)-1-pyridin-3-ylethanone
CID 65138190
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
1-(4-tert-butylphenyl)-2-(1-propan-2-ylcyclopropyl)ethanone
CID 159372222

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone (CID 60625119) is 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone is CC(C)CSCC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
The InChIKey is NRSSMCJXPCJTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24OS/c1-12(2)10-18-11-15(17)13-6-8-14(9-7-13)16(3,4)5/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone?
1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone has a molecular weight of 264.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(2-methylpropylsulfanyl)ethanone is sourced from PubChem (CID 60625119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).