ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene

C11H20S — CID 142400872

IUPACethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(C)C)SC.CC
InChIInChI=1S/C9H14S.C2H6/c1-5-9(10-4)7-6-8(2)3;1-2/h5-7H,1H2,2-4H3;1-2H3/b9-7+;
InChIKeyKHPMPOXREQVIFI-BXTVWIJMSA-N
MW184.35 g/mol
LogP4.41
Rot. Bonds3

About ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene

ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene (PubChem CID 142400872) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
PubChem CID142400872
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Nameethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(C)C)SC.CC
InChIInChI=1S/C9H14S.C2H6/c1-5-9(10-4)7-6-8(2)3;1-2/h5-7H,1H2,2-4H3;1-2H3/b9-7+;
InChIKeyKHPMPOXREQVIFI-BXTVWIJMSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
CID 142207373
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
(3Z)-3,6-dimethylhepta-1,3,5-triene;ethane;2-methylprop-1-ene
CID 145084506
(3E,5Z)-4,8-dimethyl-5-methylsulfanylnona-1,3,5,7-tetraene
CID 134527831
(3E)-3-ethenyl-6-methylhepta-1,3,5-trien-2-amine
CID 144989388
(3E)-5-chloro-3-methylsulfanylpenta-1,3-diene
CID 163553317
(3E)-6-methylhepta-1,3,5-triene-3-thiol
CID 118400395
(2E)-2-ethenyl-N,N,5-trimethylhexa-2,4-dienamide
CID 143537034
(4E)-4-ethenyl-2,7-dimethylocta-4,6-dien-3-one
CID 142078269
(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
CID 88885973
ethane;(3E,6E)-6-ethenyl-9-methyl-4-[(Z)-prop-1-enyl]deca-1,3,6,8-tetraen-5-one
CID 144664030
(2Z,5E)-5-ethenyl-8-methylnona-2,5,7-trien-4-imine
CID 156706976

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene (CID 142400872) is ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene is C=C/C(=C\C=C(C)C)SC.CC.
What is the InChIKey of ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
The InChIKey is KHPMPOXREQVIFI-BXTVWIJMSA-N. The full InChI is InChI=1S/C9H14S.C2H6/c1-5-9(10-4)7-6-8(2)3;1-2/h5-7H,1H2,2-4H3;1-2H3/b9-7+;.
What are the key properties of ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene?
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene has a molecular weight of 184.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142400872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).