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

C19H34S — CID 135756363

IUPAC(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane
SMILESC=CCS[C@H](/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CCC
InChIInChI=1S/C19H34S/c1-6-8-18(20-13-7-2)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
InChIKeyXNWZIVMYLKJUPP-MMUSYCIZSA-N
MW294.55 g/mol
LogP6.34
Rot. Bonds8

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

(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane (PubChem CID 135756363) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane.

Molecular Properties

Compound Name(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane
PubChem CID135756363
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane
SMILESC=CCS[C@H](/C=C/[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CCC
InChIInChI=1S/C19H34S/c1-6-8-18(20-13-7-2)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
InChIKeyXNWZIVMYLKJUPP-MMUSYCIZSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
5-(2-Butylsulfanylethyl)bicyclo[2.2.2]oct-2-ene
CID 20649977
5-(3-Butylsulfanylpropyl)bicyclo[2.2.2]oct-2-ene
CID 20649978
6-[4-(4-methylcyclohexyl)cyclohexyl]-3,4-dihydro-2H-thiopyran
CID 21363207
(3aS,7S,7aS)-3-[(2R)-4-tert-butylsulfanylbutan-2-yl]-3a,7-dimethyl-1,4,5,6,7,7a-hexahydroindene
CID 58783150
1-[4-[(2S)-3-methylbutan-2-yl]cyclohexyl]sulfanylcyclohexa-1,3-diene
CID 70648240
3-Methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
CID 71052556
(7Z)-4-ethenyl-5-(2-methyl-3-prop-1-en-2-ylsulfanylbutyl)nona-1,7-diene
CID 89240539
2-(4-But-3-enylcyclohexyl)-5-heptan-4-ylthiane
CID 89256623
(1R,3R,5S)-1-[(E)-hept-2-en-2-yl]-3-methyl-5-[(4R)-4-methylcyclohexen-1-yl]-2-prop-1-en-2-ylsulfanylcyclohexane
CID 89313355
(3S)-5-but-3-enyl-2-[[(5Z,6E)-3-[(Z)-but-1-enyl]-6-ethylidene-2,4-dimethyl-5-(2-methylpropylidene)cyclohexen-1-yl]methyl]-3,4-dimethyl-2,3-dihydrothiophene
CID 89392154
2-[(4-Propan-2-ylcyclohexyl)methyl]-2,5-dihydrothiophene
CID 89987474

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane?
The IUPAC name of (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane (CID 135756363) is (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane.
What is the SMILES notation for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane?
The canonical SMILES for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane is C=CCS[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,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane?
The InChIKey is XNWZIVMYLKJUPP-MMUSYCIZSA-N. The full InChI is InChI=1S/C19H34S/c1-6-8-18(20-13-7-2)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,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane?
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane has a molecular weight of 294.55 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfanylhex-1-enyl]cyclohexane is sourced from PubChem (CID 135756363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).