ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene

C36H68S2 — CID 162379134

IUPACethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene
SMILESC=C1C=CC(SCCCCCCCCSC2CCC(=C)C2CCCCCC)C1CCCCCC.CC.CC
InChIInChI=1S/C32H56S2.2C2H6/c1-5-7-9-15-19-29-27(3)21-23-31(29)33-25-17-13-11-12-14-18-26-34-32-24-22-28(4)30(32)20-16-10-8-6-2;2*1-2/h21,23,29-32H,3-20,22,24-26H2,1-2H3;2*1-2H3
InChIKeyFBSXKRVKVQNXRA-UHFFFAOYSA-N
MW565.07 g/mol
LogP13.23
Rot. Bonds21

About ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene

ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene (PubChem CID 162379134) has the molecular formula C36H68S2 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene.

Molecular Properties

Compound Nameethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene
PubChem CID162379134
Molecular FormulaC36H68S2
Molecular Weight565.07 g/mol
Exact Mass564.48
IUPAC Nameethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene
SMILESC=C1C=CC(SCCCCCCCCSC2CCC(=C)C2CCCCCC)C1CCCCCC.CC.CC
InChIInChI=1S/C32H56S2.2C2H6/c1-5-7-9-15-19-29-27(3)21-23-31(29)33-25-17-13-11-12-14-18-26-34-32-24-22-28(4)30(32)20-16-10-8-6-2;2*1-2/h21,23,29-32H,3-20,22,24-26H2,1-2H3;2*1-2H3
InChIKeyFBSXKRVKVQNXRA-UHFFFAOYSA-N
XLogP13.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene
CID 162379135
(E)-3-[(2R)-3-methylidene-2-octylcyclopentyl]prop-2-en-1-ol
CID 142894506
1-heptyl-2-methylidenecyclopropane
CID 173435427
trans-(1S,2S)-2-tetradecylsulfanylcyclohexan-1-ol
CID 121392157
octadecylsulfanylcyclohexane
CID 19905552
octylsulfanylcycloheptane
CID 70441156
nonylsulfanylcyclohexane
CID 14783593
4-heptylsulfanylcyclohexan-1-one
CID 138676567
4-hexylsulfanyl-5,5-dimethylcyclopent-2-en-1-one
CID 101345084
hexylsulfanylcyclopentane
CID 534970
2-(2-dodecyl-3-methylidenecyclopropyl)acetamide
CID 57140236
ethyl 7-(2-oxo-5-propylsulfanylcyclopentyl)heptanoate
CID 54393918

Frequently Asked Questions

What is the IUPAC name of ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene?
The IUPAC name of ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene (CID 162379134) is ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene.
What is the SMILES notation for ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene?
The canonical SMILES for ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene is C=C1C=CC(SCCCCCCCCSC2CCC(=C)C2CCCCCC)C1CCCCCC.CC.CC.
What is the InChIKey of ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene?
The InChIKey is FBSXKRVKVQNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56S2.2C2H6/c1-5-7-9-15-19-29-27(3)21-23-31(29)33-25-17-13-11-12-14-18-26-34-32-24-22-28(4)30(32)20-16-10-8-6-2;2*1-2/h21,23,29-32H,3-20,22,24-26H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene?
ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene has a molecular weight of 565.07 g/mol, XLogP of 13.23, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-hexyl-3-[8-(2-hexyl-3-methylidenecyclopentyl)sulfanyloctylsulfanyl]-5-methylidenecyclopentene is sourced from PubChem (CID 162379134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).