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

C17H30OS — CID 143618987

IUPAC6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane
SMILESCC.CC1=CC(SCCCCCCO)=C(C)C=CC1
InChIInChI=1S/C15H24OS.C2H6/c1-13-8-7-9-14(2)15(12-13)17-11-6-4-3-5-10-16;1-2/h7,9,12,16H,3-6,8,10-11H2,1-2H3;1-2H3
InChIKeyDZVUENPXDXKYNN-UHFFFAOYSA-N
MW282.49 g/mol
LogP5.48
Rot. Bonds7

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

6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane (PubChem CID 143618987) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane.

Molecular Properties

Compound Name6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane
PubChem CID143618987
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane
SMILESCC.CC1=CC(SCCCCCCO)=C(C)C=CC1
InChIInChI=1S/C15H24OS.C2H6/c1-13-8-7-9-14(2)15(12-13)17-11-6-4-3-5-10-16;1-2/h7,9,12,16H,3-6,8,10-11H2,1-2H3;1-2H3
InChIKeyDZVUENPXDXKYNN-UHFFFAOYSA-N
XLogP5.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane with MolForge

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Related Compounds

6-(3-Fluorocyclohexa-1,5-dien-1-yl)sulfanylhexan-1-ol
CID 138723692
(7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 59492205
(7Z,10Z,13Z,16Z,19Z)-2-ethylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 59492226
2-Propylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 72306430
2-Ethylsulfanyldocosa-7,10,13,16,19-pentaen-1-ol
CID 72306447
2-[(3Z,5E)-5-(3-methoxypropyl)octa-3,5,7-trien-4-yl]sulfanylethanol
CID 88890747
ethane;1-ethyl-2-ethylsulfanyl-6-[(1E,3Z)-hexa-1,3,5-trienyl]-1lambda4-thiacyclohepta-3,5,7-triene;pentan-1-ol
CID 142964433
[(Z,5Z)-3-ethyl-5-(4-hydroxy-2-methylidenecyclohexylidene)pent-3-en-2-yl]-dimethylsulfanium
CID 143336825
ethane;3-ethenyl-2-methylsulfanyl-4-[(Z)-prop-1-enyl]cyclohept-3-en-1-ol
CID 144189494
Ethane;methanol;4-[2-[tri(propan-2-yl)-lambda4-sulfanyl]ethyl]cyclohexa-1,3-dien-1-ol
CID 145552606
5-(2H-thiopyran-3-yl)pentan-1-ol
CID 170554365
4-[(5E,7Z)-undeca-5,7-dienyl]sulfanylbutan-1-ol
CID 25223319

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane?
The IUPAC name of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane (CID 143618987) is 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane.
What is the SMILES notation for 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane?
The canonical SMILES for 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane is CC.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;ethane?
The InChIKey is DZVUENPXDXKYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24OS.C2H6/c1-13-8-7-9-14(2)15(12-13)17-11-6-4-3-5-10-16;1-2/h7,9,12,16H,3-6,8,10-11H2,1-2H3;1-2H3.
What are the key properties of 6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane?
6-(2,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylhexan-1-ol;ethane has a molecular weight of 282.49 g/mol, XLogP of 5.48, 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;ethane is sourced from PubChem (CID 143618987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).