(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane

C19H34O2S — CID 15984704

IUPAC(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
SMILESC=CCS(=O)(=O)[C@@H](/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CCC
InChIInChI=1S/C19H34O2S/c1-6-8-18(22(20,21)13-7-2)11-10-17-14-16(5)9-12-19(17)15(3)4/h7,10-11,15-19H,2,6,8-9,12-14H2,1,3-5H3/b11-10+/t16-,17-,18-,19+/m1/s1
InChIKeyURAVPWHSDGLPJA-QVPQFPIISA-N
MW326.55 g/mol
LogP5.02
Rot. Bonds8

About (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane

(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane (PubChem CID 15984704) has the molecular formula C19H34O2S and a molecular weight of 326.55 g/mol. Its IUPAC name is (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
PubChem CID15984704
Molecular FormulaC19H34O2S
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Name(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
SMILESC=CCS(=O)(=O)[C@@H](/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CCC
InChIInChI=1S/C19H34O2S/c1-6-8-18(22(20,21)13-7-2)11-10-17-14-16(5)9-12-19(17)15(3)4/h7,10-11,15-19H,2,6,8-9,12-14H2,1,3-5H3/b11-10+/t16-,17-,18-,19+/m1/s1
InChIKeyURAVPWHSDGLPJA-QVPQFPIISA-N
XLogP5.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 54344047
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CID 68026039
1-Methyl-4-[(2,2,6-trimethylcyclohexyl)methylsulfonyl]cyclohexa-1,3-diene
CID 70820841
(3aS)-3-[(2R)-5-tert-butylsulfonylpentan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
CID 89641005
12-Cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane
CID 123602682
13-Propan-2-ylsulfonylbicyclo[9.4.0]pentadeca-12,14-diene
CID 129227713
7-[4-(5-Hex-1-enyloctadecylsulfonyl)butyl]icos-5-ene
CID 172804542
6-[3-(4-Pent-1-enyldodecylsulfonyl)propyl]tetradec-4-ene
CID 172814710
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
CID 10354981
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane
CID 15984659
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane
CID 135756363
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 135756365

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane?
The IUPAC name of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane (CID 15984704) is (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane.
What is the SMILES notation for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane?
The canonical SMILES for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane is C=CCS(=O)(=O)[C@@H](/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CCC.
What is the InChIKey of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane?
The InChIKey is URAVPWHSDGLPJA-QVPQFPIISA-N. The full InChI is InChI=1S/C19H34O2S/c1-6-8-18(22(20,21)13-7-2)11-10-17-14-16(5)9-12-19(17)15(3)4/h7,10-11,15-19H,2,6,8-9,12-14H2,1,3-5H3/b11-10+/t16-,17-,18-,19+/m1/s1.
What are the key properties of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane?
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane has a molecular weight of 326.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane is sourced from PubChem (CID 15984704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).