ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene

C19H36OS — CID 145179870

IUPACethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene
SMILESC=C/C=C(\C(=C)/C(C)=C/C=C\C)S(C)=O.CC.CC.CC
InChIInChI=1S/C13H18OS.3C2H6/c1-6-8-10-11(3)12(4)13(9-7-2)15(5)14;3*1-2/h6-10H,2,4H2,1,3,5H3;3*1-2H3/b8-6-,11-10+,13-9+;;;
InChIKeyTWELFHNGCSKOEG-AQVNWWNKSA-N
MW312.56 g/mol
LogP6.59
Rot. Bonds5

About ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene

ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene (PubChem CID 145179870) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene.

Molecular Properties

Compound Nameethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene
PubChem CID145179870
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC Nameethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene
SMILESC=C/C=C(\C(=C)/C(C)=C/C=C\C)S(C)=O.CC.CC.CC
InChIInChI=1S/C13H18OS.3C2H6/c1-6-8-10-11(3)12(4)13(9-7-2)15(5)14;3*1-2/h6-10H,2,4H2,1,3,5H3;3*1-2H3/b8-6-,11-10+,13-9+;;;
InChIKeyTWELFHNGCSKOEG-AQVNWWNKSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene?
The IUPAC name of ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene (CID 145179870) is ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene.
What is the SMILES notation for ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene?
The canonical SMILES for ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene is C=C/C=C(\C(=C)/C(C)=C/C=C\C)S(C)=O.CC.CC.CC.
What is the InChIKey of ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene?
The InChIKey is TWELFHNGCSKOEG-AQVNWWNKSA-N. The full InChI is InChI=1S/C13H18OS.3C2H6/c1-6-8-10-11(3)12(4)13(9-7-2)15(5)14;3*1-2/h6-10H,2,4H2,1,3,5H3;3*1-2H3/b8-6-,11-10+,13-9+;;;.
What are the key properties of ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene?
ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene has a molecular weight of 312.56 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6E,8Z)-6-methyl-5-methylidene-4-methylsulfinyldeca-1,3,6,8-tetraene is sourced from PubChem (CID 145179870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).