(1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol

C16H22O3S — CID 164890335

IUPAC(1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@H]1C[C@H](O)[C@H](C)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H22O3S/c1-11(2)13-9-15(17)12(3)16(10-13)20(18,19)14-7-5-4-6-8-14/h4-8,12-13,15-17H,1,9-10H2,2-3H3/t12-,13-,15-,16-/m0/s1
InChIKeyUSZRTTOILCSAAM-SDADXPQNSA-N
MW294.42 g/mol
LogP2.81
Rot. Bonds3

About (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol

(1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol (PubChem CID 164890335) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
PubChem CID164890335
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Name(1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
SMILESC=C(C)[C@H]1C[C@H](O)[C@H](C)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H22O3S/c1-11(2)13-9-15(17)12(3)16(10-13)20(18,19)14-7-5-4-6-8-14/h4-8,12-13,15-17H,1,9-10H2,2-3H3/t12-,13-,15-,16-/m0/s1
InChIKeyUSZRTTOILCSAAM-SDADXPQNSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
(3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11717697
(2S)-2-[(4-fluorophenyl)sulfonyl-phenylmethyl]butan-1-ol
CID 164685184
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
4-(1-Methyl-4-(phenylsulfonyl)-2-cyclohexen-1-yl)-1-butanol
CID 390940
2-(((4-Fluorophenyl)sulfonyl)methyl)cyclohexanol
CID 21996087

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol?
The IUPAC name of (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol (CID 164890335) is (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol is C=C(C)[C@H]1C[C@H](O)[C@H](C)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol?
The InChIKey is USZRTTOILCSAAM-SDADXPQNSA-N. The full InChI is InChI=1S/C16H22O3S/c1-11(2)13-9-15(17)12(3)16(10-13)20(18,19)14-7-5-4-6-8-14/h4-8,12-13,15-17H,1,9-10H2,2-3H3/t12-,13-,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol?
(1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol has a molecular weight of 294.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S)-3-(benzenesulfonyl)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol is sourced from PubChem (CID 164890335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).