3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol

C13H20OS — CID 143876791

IUPAC3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol
SMILESCC1C=C(CCS)C=CC(CCCO)=C1
InChIInChI=1S/C13H20OS/c1-11-9-12(3-2-7-14)4-5-13(10-11)6-8-15/h4-5,9-11,14-15H,2-3,6-8H2,1H3
InChIKeyPRBLTFNRQMXXEV-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.14
Rot. Bonds5

About 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol

3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol (PubChem CID 143876791) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol
PubChem CID143876791
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol
SMILESCC1C=C(CCS)C=CC(CCCO)=C1
InChIInChI=1S/C13H20OS/c1-11-9-12(3-2-7-14)4-5-13(10-11)6-8-15/h4-5,9-11,14-15H,2-3,6-8H2,1H3
InChIKeyPRBLTFNRQMXXEV-UHFFFAOYSA-N
XLogP3.14
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol with MolForge

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Related Compounds

(4E)-3,7-dimethyl-3-sulfanylocta-4,6-dien-1-ol
CID 118437206
3,4-Dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol
CID 123423530
3,7-Dimethyl-3-sulfanylocta-4,6-dien-1-ol
CID 123900011
(3Z,5Z)-3-ethenyl-6-(2-sulfanylethyl)octa-3,5,7-trien-1-ol
CID 138738701
(4Z,6E)-8-methylidene-7-sulfanyldeca-4,6,9-trien-1-ol
CID 142237051
(Z,4Z)-4-ethylidene-3-methyl-7-methylsulfanylhept-5-en-1-ol
CID 143506484
(3E,5E)-3,6-dimethyl-8-sulfanylocta-3,5-dien-1-ol;ethane
CID 143876716
(3Z,5E)-3-ethenyl-5-(sulfanylmethyl)hepta-3,5-dien-1-ol
CID 153591761
(4Z,6E)-6-(1-sulfanylethyl)octa-4,6-dien-1-ol
CID 167102742
2-(5-Sulfanylcyclopenta-1,3-dien-1-yl)ethanol
CID 45357962
(E)-6-methyl-7-sulfanylhept-5-en-1-ol
CID 133666515
(E)-5-methyl-7-sulfanylhept-5-en-1-ol
CID 133679330

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol?
The IUPAC name of 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol (CID 143876791) is 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol is CC1C=C(CCS)C=CC(CCCO)=C1.
What is the InChIKey of 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol?
The InChIKey is PRBLTFNRQMXXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-11-9-12(3-2-7-14)4-5-13(10-11)6-8-15/h4-5,9-11,14-15H,2-3,6-8H2,1H3.
What are the key properties of 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol?
3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol has a molecular weight of 224.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-(2-sulfanylethyl)cyclohepta-1,4,6-trien-1-yl]propan-1-ol is sourced from PubChem (CID 143876791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).