6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

C24H42OS — CID 154087876

IUPAC6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCCCCCCC12C=CC=CC1(O)S2
InChIInChI=1S/C24H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23,25)26-23/h18-19,21-22,25H,2-17,20H2,1H3
InChIKeyJSGINBPBKJWIHS-UHFFFAOYSA-N
MW378.67 g/mol
LogP7.94
Rot. Bonds17

About 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol

6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (PubChem CID 154087876) has the molecular formula C24H42OS and a molecular weight of 378.67 g/mol. Its IUPAC name is 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.

Molecular Properties

Compound Name6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
PubChem CID154087876
Molecular FormulaC24H42OS
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCCCCCCCCCCCCCCCCCCC12C=CC=CC1(O)S2
InChIInChI=1S/C24H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23,25)26-23/h18-19,21-22,25H,2-17,20H2,1H3
InChIKeyJSGINBPBKJWIHS-UHFFFAOYSA-N
XLogP7.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;6-pentadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 175207865
6-octyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 141330594
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
potassium;hexane;hydroxide
CID 158076133
1-heptadecylcyclopropan-1-ol
CID 2802251
2-heptyl-2-octyl-1,3-dioxole
CID 141318565
methanol;undecane
CID 161373911
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
1-heptylcyclohex-2-en-1-ol
CID 86052671
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250
dodecane;pentadecane
CID 162065772
hexacosane;octacosane
CID 158944700

Frequently Asked Questions

What is the IUPAC name of 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The IUPAC name of 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (CID 154087876) is 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.
What is the SMILES notation for 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The canonical SMILES for 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is CCCCCCCCCCCCCCCCCCC12C=CC=CC1(O)S2.
What is the InChIKey of 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The InChIKey is JSGINBPBKJWIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22-24(23,25)26-23/h18-19,21-22,25H,2-17,20H2,1H3.
What are the key properties of 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol has a molecular weight of 378.67 g/mol, XLogP of 7.94, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is sourced from PubChem (CID 154087876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).