1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene

C24H36OS — CID 129229841

IUPAC1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene
SMILESCCCCCCOC1C=CC(Sc2ccc(CCCCCC)cc2)=CC1
InChIInChI=1S/C24H36OS/c1-3-5-7-9-11-21-12-16-23(17-13-21)26-24-18-14-22(15-19-24)25-20-10-8-6-4-2/h12-14,16-19,22H,3-11,15,20H2,1-2H3
InChIKeyRNTBCGDFBGVCBC-UHFFFAOYSA-N
MW372.62 g/mol
LogP7.71
Rot. Bonds13

About 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene

1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene (PubChem CID 129229841) has the molecular formula C24H36OS and a molecular weight of 372.62 g/mol. Its IUPAC name is 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene.

Molecular Properties

Compound Name1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene
PubChem CID129229841
Molecular FormulaC24H36OS
Molecular Weight372.62 g/mol
Exact Mass372.25
IUPAC Name1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene
SMILESCCCCCCOC1C=CC(Sc2ccc(CCCCCC)cc2)=CC1
InChIInChI=1S/C24H36OS/c1-3-5-7-9-11-21-12-16-23(17-13-21)26-24-18-14-22(15-19-24)25-20-10-8-6-4-2/h12-14,16-19,22H,3-11,15,20H2,1-2H3
InChIKeyRNTBCGDFBGVCBC-UHFFFAOYSA-N
XLogP7.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene?
The IUPAC name of 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene (CID 129229841) is 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene.
What is the SMILES notation for 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene?
The canonical SMILES for 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene is CCCCCCOC1C=CC(Sc2ccc(CCCCCC)cc2)=CC1.
What is the InChIKey of 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene?
The InChIKey is RNTBCGDFBGVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36OS/c1-3-5-7-9-11-21-12-16-23(17-13-21)26-24-18-14-22(15-19-24)25-20-10-8-6-4-2/h12-14,16-19,22H,3-11,15,20H2,1-2H3.
What are the key properties of 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene?
1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene has a molecular weight of 372.62 g/mol, XLogP of 7.71, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene is sourced from PubChem (CID 129229841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).