1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one

C12H22OS — CID 911893

IUPAC1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one
SMILESCCCC(=O)[C@H]1CCS[C@](C)(CC)C1
InChIInChI=1S/C12H22OS/c1-4-6-11(13)10-7-8-14-12(3,5-2)9-10/h10H,4-9H2,1-3H3/t10-,12+/m0/s1
InChIKeyAQHZXLJFFKBUKN-CMPLNLGQSA-N
MW214.37 g/mol
LogP3.67
Rot. Bonds4

About 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one

1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one (PubChem CID 911893) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one
PubChem CID911893
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one
SMILESCCCC(=O)[C@H]1CCS[C@](C)(CC)C1
InChIInChI=1S/C12H22OS/c1-4-6-11(13)10-7-8-14-12(3,5-2)9-10/h10H,4-9H2,1-3H3/t10-,12+/m0/s1
InChIKeyAQHZXLJFFKBUKN-CMPLNLGQSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethyl-2-methylthian-4-yl)butan-1-one
CID 3517256
1-[(4S)-2,2-dimethylthian-4-yl]propan-1-one
CID 911670
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975
1-(3,3-dimethylcyclohexyl)butan-1-one
CID 21325814
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
1-cycloheptylbutan-1-one
CID 54353743
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
1-(3-ethylcyclopentyl)butan-1-one
CID 65407371
1-(3-aminocyclopentyl)butan-1-one
CID 116587099
1-(3-aminocyclobutyl)butan-1-one
CID 116917645
1-[4-(2-methylbutan-2-yl)cyclohexyl]butan-1-one
CID 83046839
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)butan-1-one
CID 83047721

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one?
The IUPAC name of 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one (CID 911893) is 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one.
What is the SMILES notation for 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one?
The canonical SMILES for 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one is CCCC(=O)[C@H]1CCS[C@](C)(CC)C1.
What is the InChIKey of 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one?
The InChIKey is AQHZXLJFFKBUKN-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H22OS/c1-4-6-11(13)10-7-8-14-12(3,5-2)9-10/h10H,4-9H2,1-3H3/t10-,12+/m0/s1.
What are the key properties of 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one?
1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one has a molecular weight of 214.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-2-ethyl-2-methylthian-4-yl]butan-1-one is sourced from PubChem (CID 911893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).