methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol

C25H52O2S2 — CID 158458349

IUPACmethane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol
SMILESC.C=CC(C)CCC=CCC.CCC=CCCC(C)CCSCCO.OCCS
InChIInChI=1S/C12H24OS.C10H18.C2H6OS.CH4/c1-3-4-5-6-7-12(2)8-10-14-11-9-13;1-4-6-7-8-9-10(3)5-2;3-1-2-4;/h4-5,12-13H,3,6-11H2,1-2H3;5-7,10H,2,4,8-9H2,1,3H3;3-4H,1-2H2;1H4
InChIKeyHEVSZUPJJQZREI-UHFFFAOYSA-N
MW448.82 g/mol
LogP7.58
Rot. Bonds15

About methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol

methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol (PubChem CID 158458349) has the molecular formula C25H52O2S2 and a molecular weight of 448.82 g/mol. Its IUPAC name is methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol.

Molecular Properties

Compound Namemethane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol
PubChem CID158458349
Molecular FormulaC25H52O2S2
Molecular Weight448.82 g/mol
Exact Mass448.34
IUPAC Namemethane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol
SMILESC.C=CC(C)CCC=CCC.CCC=CCCC(C)CCSCCO.OCCS
InChIInChI=1S/C12H24OS.C10H18.C2H6OS.CH4/c1-3-4-5-6-7-12(2)8-10-14-11-9-13;1-4-6-7-8-9-10(3)5-2;3-1-2-4;/h4-5,12-13H,3,6-11H2,1-2H3;5-7,10H,2,4,8-9H2,1,3H3;3-4H,1-2H2;1H4
InChIKeyHEVSZUPJJQZREI-UHFFFAOYSA-N
XLogP7.58
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(E)-3-methylnon-6-enyl]sulfanylethanol
CID 59324361
(2E,8E)-5-[2-(2-hydroxyethylsulfanyl)ethyl]deca-2,8-diene-1,10-diol
CID 60089197
2-(3-Methylnon-6-enylsulfanyl)ethanol
CID 72255942

Frequently Asked Questions

What is the IUPAC name of methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol?
The IUPAC name of methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol (CID 158458349) is methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol.
What is the SMILES notation for methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol?
The canonical SMILES for methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol is C.C=CC(C)CCC=CCC.CCC=CCCC(C)CCSCCO.OCCS.
What is the InChIKey of methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol?
The InChIKey is HEVSZUPJJQZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24OS.C10H18.C2H6OS.CH4/c1-3-4-5-6-7-12(2)8-10-14-11-9-13;1-4-6-7-8-9-10(3)5-2;3-1-2-4;/h4-5,12-13H,3,6-11H2,1-2H3;5-7,10H,2,4,8-9H2,1,3H3;3-4H,1-2H2;1H4.
What are the key properties of methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol?
methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol has a molecular weight of 448.82 g/mol, XLogP of 7.58, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3-methylnona-1,6-diene;2-(3-methylnon-6-enylsulfanyl)ethanol;2-sulfanylethanol is sourced from PubChem (CID 158458349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).