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

C18H30OS — CID 154210233

IUPAC4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCCCCCCCCCCCCC1=CC2SC2(O)C=C1
InChIInChI=1S/C18H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(19)17(15-16)20-18/h13-15,17,19H,2-12H2,1H3
InChIKeyVVQXIXQADWIOSH-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.60
Rot. Bonds11

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

4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (PubChem CID 154210233) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.

Molecular Properties

Compound Name4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
PubChem CID154210233
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
SMILESCCCCCCCCCCCCC1=CC2SC2(O)C=C1
InChIInChI=1S/C18H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(19)17(15-16)20-18/h13-15,17,19H,2-12H2,1H3
InChIKeyVVQXIXQADWIOSH-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.60
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

4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 164756230
6-(benzotriazol-2-yl)-1,4-dioctylcyclohexa-2,4-dien-1-ol
CID 175818096
chloro-dimethyl-(3-octylcyclopenta-2,4-dien-1-yl)silane
CID 141235544
6-(hydroxyiminomethyl)-3-nonylcyclohexa-2,4-diene-1,1-diol
CID 152758756
methanol;undecane
CID 161373911
2-heptadecylcyclopenta-1,3-diene
CID 91156945
2-butyl-5-methylcyclopenta-1,3-diene;zirconium
CID 174290613
2-butyl-5-methylcyclopenta-1,3-diene;hafnium
CID 174884437
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
6-pentyl-2-propylcyclohexa-1,3-diene
CID 144896807
hexadecane;methanol;hydrate
CID 87350275

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The IUPAC name of 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol (CID 154210233) is 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol.
What is the SMILES notation for 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The canonical SMILES for 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is CCCCCCCCCCCCC1=CC2SC2(O)C=C1.
What is the InChIKey of 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
The InChIKey is VVQXIXQADWIOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(19)17(15-16)20-18/h13-15,17,19H,2-12H2,1H3.
What are the key properties of 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol?
4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol has a molecular weight of 294.50 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol is sourced from PubChem (CID 154210233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).