6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran

C34H60OS — CID 123386345

IUPAC6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran
SMILESCCCCCCCCCC1=CC(C2=CCCCS2)C(OCCCCCCCC)C=C1C(C)CCCC
InChIInChI=1S/C34H60OS/c1-5-8-11-13-15-16-18-23-30-27-32(34-24-19-21-26-36-34)33(28-31(30)29(4)22-10-7-3)35-25-20-17-14-12-9-6-2/h24,27-29,32-33H,5-23,25-26H2,1-4H3
InChIKeyITRSQWDIEPXFJL-UHFFFAOYSA-N
MW516.92 g/mol
LogP11.59
Rot. Bonds21

About 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran

6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran (PubChem CID 123386345) has the molecular formula C34H60OS and a molecular weight of 516.92 g/mol. Its IUPAC name is 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran.

Molecular Properties

Compound Name6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran
PubChem CID123386345
Molecular FormulaC34H60OS
Molecular Weight516.92 g/mol
Exact Mass516.44
IUPAC Name6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran
SMILESCCCCCCCCCC1=CC(C2=CCCCS2)C(OCCCCCCCC)C=C1C(C)CCCC
InChIInChI=1S/C34H60OS/c1-5-8-11-13-15-16-18-23-30-27-32(34-24-19-21-26-36-34)33(28-31(30)29(4)22-10-7-3)35-25-20-17-14-12-9-6-2/h24,27-29,32-33H,5-23,25-26H2,1-4H3
InChIKeyITRSQWDIEPXFJL-UHFFFAOYSA-N
XLogP11.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.92
LogP ≤ 511.59
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 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran?
The IUPAC name of 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran (CID 123386345) is 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran.
What is the SMILES notation for 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran?
The canonical SMILES for 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran is CCCCCCCCCC1=CC(C2=CCCCS2)C(OCCCCCCCC)C=C1C(C)CCCC.
What is the InChIKey of 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran?
The InChIKey is ITRSQWDIEPXFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60OS/c1-5-8-11-13-15-16-18-23-30-27-32(34-24-19-21-26-36-34)33(28-31(30)29(4)22-10-7-3)35-25-20-17-14-12-9-6-2/h24,27-29,32-33H,5-23,25-26H2,1-4H3.
What are the key properties of 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran?
6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran has a molecular weight of 516.92 g/mol, XLogP of 11.59, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexan-2-yl-3-nonyl-6-octoxycyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-thiopyran is sourced from PubChem (CID 123386345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).