methane;1-methylsulfanyloctadecane

C20H44S — CID 167697996

IUPACmethane;1-methylsulfanyloctadecane
SMILESC.CCCCCCCCCCCCCCCCCCSC
InChIInChI=1S/C19H40S.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;/h3-19H2,1-2H3;1H4
InChIKeyXYLPJAODGKEAKL-UHFFFAOYSA-N
MW316.64 g/mol
LogP8.25
Rot. Bonds17

About methane;1-methylsulfanyloctadecane

methane;1-methylsulfanyloctadecane (PubChem CID 167697996) has the molecular formula C20H44S and a molecular weight of 316.64 g/mol. Its IUPAC name is methane;1-methylsulfanyloctadecane.

Molecular Properties

Compound Namemethane;1-methylsulfanyloctadecane
PubChem CID167697996
Molecular FormulaC20H44S
Molecular Weight316.64 g/mol
Exact Mass316.32
IUPAC Namemethane;1-methylsulfanyloctadecane
SMILESC.CCCCCCCCCCCCCCCCCCSC
InChIInChI=1S/C19H40S.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;/h3-19H2,1-2H3;1H4
InChIKeyXYLPJAODGKEAKL-UHFFFAOYSA-N
XLogP8.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.64
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylsulfanylbutyl)decan-1-amine
CID 113487512
1-methylsulfanyldodecane;undecan-2-one
CID 159667099
bis(hexadecane);methane
CID 161318895
dodecane;methane
CID 22277750
bis(hexacosane);methane
CID 157430725
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of methane;1-methylsulfanyloctadecane?
The IUPAC name of methane;1-methylsulfanyloctadecane (CID 167697996) is methane;1-methylsulfanyloctadecane.
What is the SMILES notation for methane;1-methylsulfanyloctadecane?
The canonical SMILES for methane;1-methylsulfanyloctadecane is C.CCCCCCCCCCCCCCCCCCSC.
What is the InChIKey of methane;1-methylsulfanyloctadecane?
The InChIKey is XYLPJAODGKEAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40S.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;/h3-19H2,1-2H3;1H4.
What are the key properties of methane;1-methylsulfanyloctadecane?
methane;1-methylsulfanyloctadecane has a molecular weight of 316.64 g/mol, XLogP of 8.25, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methylsulfanyloctadecane is sourced from PubChem (CID 167697996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).