methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol

C19H42O2S4 — CID 162166485

IUPACmethane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
SMILESC.C=C(CSCCC)CSCCO.CCCSCC(C)CSCCO
InChIInChI=1S/C9H20OS2.C9H18OS2.CH4/c2*1-3-5-11-7-9(2)8-12-6-4-10;/h9-10H,3-8H2,1-2H3;10H,2-8H2,1H3;1H4
InChIKeyZNEWJFMESHSHGL-UHFFFAOYSA-N
MW430.81 g/mol
LogP5.54
Rot. Bonds16

About methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol

methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol (PubChem CID 162166485) has the molecular formula C19H42O2S4 and a molecular weight of 430.81 g/mol. Its IUPAC name is methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol.

Molecular Properties

Compound Namemethane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
PubChem CID162166485
Molecular FormulaC19H42O2S4
Molecular Weight430.81 g/mol
Exact Mass430.21
IUPAC Namemethane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
SMILESC.C=C(CSCCC)CSCCO.CCCSCC(C)CSCCO
InChIInChI=1S/C9H20OS2.C9H18OS2.CH4/c2*1-3-5-11-7-9(2)8-12-6-4-10;/h9-10H,3-8H2,1-2H3;10H,2-8H2,1H3;1H4
InChIKeyZNEWJFMESHSHGL-UHFFFAOYSA-N
XLogP5.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-Hydroxyethylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
CID 87094059
2-[2-(Propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
CID 89211763
2-[2-(2-Methoxyethylsulfanylmethyl)prop-2-enylsulfanyl]ethanol
CID 89603560
Methanol;(7-methylidene-1,5-dithiocan-3-yl)methanol
CID 159803437
2-Methyl-3-(2-methylprop-2-enylsulfanyl)propan-1-ol
CID 66104072
3-[2-(3-Hydroxypropylsulfanylmethyl)prop-2-enylsulfanyl]propan-1-ol
CID 100955566

Frequently Asked Questions

What is the IUPAC name of methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol?
The IUPAC name of methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol (CID 162166485) is methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol.
What is the SMILES notation for methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol?
The canonical SMILES for methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol is C.C=C(CSCCC)CSCCO.CCCSCC(C)CSCCO.
What is the InChIKey of methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol?
The InChIKey is ZNEWJFMESHSHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS2.C9H18OS2.CH4/c2*1-3-5-11-7-9(2)8-12-6-4-10;/h9-10H,3-8H2,1-2H3;10H,2-8H2,1H3;1H4.
What are the key properties of methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol?
methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol has a molecular weight of 430.81 g/mol, XLogP of 5.54, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(2-methyl-3-propylsulfanylpropyl)sulfanylethanol;2-[2-(propylsulfanylmethyl)prop-2-enylsulfanyl]ethanol is sourced from PubChem (CID 162166485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).