1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane

C20H38OS — CID 158204836

IUPAC1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane
SMILESC.C=C(CCCCCCCCCCCC)C(=C)C(O)=S(=C)=C
InChIInChI=1S/C19H34OS.CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3)19(20)21(4)5;/h20H,2-16H2,1H3;1H4
InChIKeyGBJGSQXUCIDJHV-UHFFFAOYSA-N
MW326.59 g/mol
LogP6.87
Rot. Bonds13

About 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane

1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane (PubChem CID 158204836) has the molecular formula C20H38OS and a molecular weight of 326.59 g/mol. Its IUPAC name is 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane.

Molecular Properties

Compound Name1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane
PubChem CID158204836
Molecular FormulaC20H38OS
Molecular Weight326.59 g/mol
Exact Mass326.26
IUPAC Name1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane
SMILESC.C=C(CCCCCCCCCCCC)C(=C)C(O)=S(=C)=C
InChIInChI=1S/C19H34OS.CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3)19(20)21(4)5;/h20H,2-16H2,1H3;1H4
InChIKeyGBJGSQXUCIDJHV-UHFFFAOYSA-N
XLogP6.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

henicos-1-en-2-ol
CID 90735098
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
methane;2-methylidenepentadecanethioic S-acid
CID 174335833
2,3,4,5,6,7,8,9,10,11-decamethylideneoctadecane-1,1-diol
CID 19752128
11-methylidenetricosan-12-one
CID 146586592
3-methylidenenonan-2-one
CID 3017847
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
2-methylidenepentadecan-1-ol
CID 10847661
dec-1-en-2-yl(trimethyl)silane
CID 11665658
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane?
The IUPAC name of 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane (CID 158204836) is 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane.
What is the SMILES notation for 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane?
The canonical SMILES for 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane is C.C=C(CCCCCCCCCCCC)C(=C)C(O)=S(=C)=C.
What is the InChIKey of 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane?
The InChIKey is GBJGSQXUCIDJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34OS.CH4/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3)19(20)21(4)5;/h20H,2-16H2,1H3;1H4.
What are the key properties of 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane?
1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane has a molecular weight of 326.59 g/mol, XLogP of 6.87, 13 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylidene-λ6-sulfanylidene)-2,3-dimethylidenepentadecan-1-ol;methane is sourced from PubChem (CID 158204836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).