[(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium

C20H31S+ — CID 163804310

IUPAC[(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium
SMILESCCC/C=C(\C)[S+](C[C@@H]1CC=CCC1)C1=CC[C@H](C)C=C1
InChIInChI=1S/C20H31S/c1-4-5-9-18(3)21(16-19-10-7-6-8-11-19)20-14-12-17(2)13-15-20/h6-7,9,12,14-15,17,19H,4-5,8,10-11,13,16H2,1-3H3/q+1/b18-9+/t17-,19-,21?/m1/s1
InChIKeyNHRCQZXKQWPYEI-IVAAJMLASA-N
MW303.54 g/mol
LogP6.14
Rot. Bonds6

About [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium

[(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium (PubChem CID 163804310) has the molecular formula C20H31S+ and a molecular weight of 303.54 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium
PubChem CID163804310
Molecular FormulaC20H31S+
Molecular Weight303.54 g/mol
Exact Mass303.21
IUPAC Name[(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium
SMILESCCC/C=C(\C)[S+](C[C@@H]1CC=CCC1)C1=CC[C@H](C)C=C1
InChIInChI=1S/C20H31S/c1-4-5-9-18(3)21(16-19-10-7-6-8-11-19)20-14-12-17(2)13-15-20/h6-7,9,12,14-15,17,19H,4-5,8,10-11,13,16H2,1-3H3/q+1/b18-9+/t17-,19-,21?/m1/s1
InChIKeyNHRCQZXKQWPYEI-IVAAJMLASA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.54
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
Tetrahydrothiochromene
CID 20043767
1,2-Epithio-3-phenylpropane
CID 129788722
Isobutyldithiopyrylmethan
CID 129890356
2-Fluoro-6-methyl-3,4,5a,9a-tetrahydrodibenzothiophene
CID 156578989
Cyclohexa-1,3-dien-1-yl-cyclohex-2-en-1-yl-methyl-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-lambda4-sulfane
CID 167148381
5-Tert-butyl-2-(3,5-difluorocyclohexyl)sulfanylcyclohexa-1,3-diene
CID 167148405
2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
[(1E,3E)-4-tert-butylsulfanylbuta-1,3-dienyl]cyclohexane
CID 13350788
4,6-Dimethylhexahydrodibenzothiophene
CID 129777747
2-Methyl-5-isopropenyl-1,3-bis-(allylthio)cyclohex-1-ene
CID 129820351
Propyl-bis(4-thiopyryl)-methan
CID 129888892

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium (CID 163804310) is [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium is CCC/C=C(\C)[S+](C[C@@H]1CC=CCC1)C1=CC[C@H](C)C=C1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium?
The InChIKey is NHRCQZXKQWPYEI-IVAAJMLASA-N. The full InChI is InChI=1S/C20H31S/c1-4-5-9-18(3)21(16-19-10-7-6-8-11-19)20-14-12-17(2)13-15-20/h6-7,9,12,14-15,17,19H,4-5,8,10-11,13,16H2,1-3H3/q+1/b18-9+/t17-,19-,21?/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium?
[(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium has a molecular weight of 303.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]methyl-[(E)-hex-2-en-2-yl]-[(4S)-4-methylcyclohexa-1,5-dien-1-yl]sulfanium is sourced from PubChem (CID 163804310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).