1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

C17H28O2S — CID 143286978

IUPAC1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCCC(O)(CC)CSCC1=CCC2C(=O)CCCC12C
InChIInChI=1S/C17H28O2S/c1-4-17(19,5-2)12-20-11-13-8-9-14-15(18)7-6-10-16(13,14)3/h8,14,19H,4-7,9-12H2,1-3H3
InChIKeyLRMUANHIVWJECD-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one

1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (PubChem CID 143286978) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.

Molecular Properties

Compound Name1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
PubChem CID143286978
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
SMILESCCC(O)(CC)CSCC1=CCC2C(=O)CCCC12C
InChIInChI=1S/C17H28O2S/c1-4-17(19,5-2)12-20-11-13-8-9-14-15(18)7-6-10-16(13,14)3/h8,14,19H,4-7,9-12H2,1-3H3
InChIKeyLRMUANHIVWJECD-UHFFFAOYSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one with MolForge

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Related Compounds

cis-(1R,2S,5Z)-5-[(2E)-2-[1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)cyclohexan-1-ol
CID 143286983
(3aR,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910669
(3aR,7aS)-1-[(2R)-7,7-dimethyl-6-oxooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 11833658
(3aS)-3a-methyl-7-methylidene-3-propyl-4,5,6,7a-tetrahydro-1H-indene
CID 143295241
trans-(1R,3R)-5-[(2E)-2-[1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 143286956
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
7a-methyl-1-[(E)-7,7,7-trifluoro-6-(trifluoromethyl)-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 18426894
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883
(3aR,7aS)-7a-methyl-1-[(E,2S)-6-methyl-6-trimethylsilyloxyhept-4-en-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 59910684
CID 59964396
CID 59964396
trans-(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10297419
(3aR,7aR)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-(trifluoromethyl)-4-trimethylsilyloxypent-2-enyl]cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-one
CID 87746297

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The IUPAC name of 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one (CID 143286978) is 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one.
What is the SMILES notation for 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The canonical SMILES for 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is CCC(O)(CC)CSCC1=CCC2C(=O)CCCC12C.
What is the InChIKey of 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
The InChIKey is LRMUANHIVWJECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-4-17(19,5-2)12-20-11-13-8-9-14-15(18)7-6-10-16(13,14)3/h8,14,19H,4-7,9-12H2,1-3H3.
What are the key properties of 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one?
1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one has a molecular weight of 296.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-2-hydroxybutyl)sulfanylmethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one is sourced from PubChem (CID 143286978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).