6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol

C15H24OS — CID 143618988

IUPAC6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol
SMILESCC1=CC(SCCCCCCO)=C(C)C=CC1
InChIInChI=1S/C15H24OS/c1-13-8-7-9-14(2)15(12-13)17-11-6-4-3-5-10-16/h7,9,12,16H,3-6,8,10-11H2,1-2H3
InChIKeyMTHKYZBEBQBEQG-UHFFFAOYSA-N
MW252.42 g/mol
LogP4.45
Rot. Bonds7

About 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol

6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol (PubChem CID 143618988) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol.

Molecular Properties

Compound Name6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol
PubChem CID143618988
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol
SMILESCC1=CC(SCCCCCCO)=C(C)C=CC1
InChIInChI=1S/C15H24OS/c1-13-8-7-9-14(2)15(12-13)17-11-6-4-3-5-10-16/h7,9,12,16H,3-6,8,10-11H2,1-2H3
InChIKeyMTHKYZBEBQBEQG-UHFFFAOYSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Fluorocyclohexa-1,5-dien-1-yl)sulfanylhexan-1-ol
CID 138723692
2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
CID 88890747
4-[2-(Cyclohexen-1-yl)prop-2-enylsulfanyl]butan-1-ol
CID 88978938
3,4-Dimethylidene-7-methylsulfanylnona-5,7-dien-1-ol
CID 123423530
2-(3-Ethyl-2-methyl-5-methylidenethiophen-2-yl)ethanol
CID 135172339
2-(6-methyl-5H-cyclohepta[b]thiophen-3-yl)ethanol
CID 142472694
(Z,4Z)-4-ethylidene-3-methyl-7-methylsulfanylhept-5-en-1-ol
CID 143506484
6-(2,6-Dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane
CID 143618987
ethane;3-ethenyl-2-methylsulfanyl-4-[(Z)-prop-1-enyl]cyclohept-3-en-1-ol
CID 144189494
2-[1-(2-Methylcyclohexa-1,5-dien-1-yl)propylsulfanyl]ethanol
CID 148667532
3-[Dimethyl-(4-methylcyclohexa-2,4-dien-1-yl)-lambda4-sulfanyl]propan-1-ol
CID 156433426
ethane;6-methyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-thiopyran-3-ol
CID 156881993

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol?
The IUPAC name of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol (CID 143618988) is 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol.
What is the SMILES notation for 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol?
The canonical SMILES for 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol is CC1=CC(SCCCCCCO)=C(C)C=CC1.
What is the InChIKey of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol?
The InChIKey is MTHKYZBEBQBEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS/c1-13-8-7-9-14(2)15(12-13)17-11-6-4-3-5-10-16/h7,9,12,16H,3-6,8,10-11H2,1-2H3.
What are the key properties of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol?
6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol has a molecular weight of 252.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol is sourced from PubChem (CID 143618988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).