(2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one

C17H24O2S — CID 134968420

IUPAC(2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)[C@@H]1CC=C(C[C@H](O)C(=O)c2cccs2)CC1
InChIInChI=1S/C17H24O2S/c1-17(2,3)13-8-6-12(7-9-13)11-14(18)16(19)15-5-4-10-20-15/h4-6,10,13-14,18H,7-9,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyFWAHFNUROKJNCF-KGLIPLIRSA-N
MW292.44 g/mol
LogP4.45
Rot. Bonds4

About (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one

(2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one (PubChem CID 134968420) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one
PubChem CID134968420
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name(2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)[C@@H]1CC=C(C[C@H](O)C(=O)c2cccs2)CC1
InChIInChI=1S/C17H24O2S/c1-17(2,3)13-8-6-12(7-9-13)11-14(18)16(19)15-5-4-10-20-15/h4-6,10,13-14,18H,7-9,11H2,1-3H3/t13-,14+/m1/s1
InChIKeyFWAHFNUROKJNCF-KGLIPLIRSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one?
The IUPAC name of (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one (CID 134968420) is (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one is CC(C)(C)[C@@H]1CC=C(C[C@H](O)C(=O)c2cccs2)CC1.
What is the InChIKey of (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one?
The InChIKey is FWAHFNUROKJNCF-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H24O2S/c1-17(2,3)13-8-6-12(7-9-13)11-14(18)16(19)15-5-4-10-20-15/h4-6,10,13-14,18H,7-9,11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one?
(2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one has a molecular weight of 292.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(4S)-4-tert-butylcyclohexen-1-yl]-2-hydroxy-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 134968420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).