ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene

C12H20S — CID 142271409

IUPACethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene
SMILESC=CS/C=C(C)/C=C\C=C/C.CC
InChIInChI=1S/C10H14S.C2H6/c1-4-6-7-8-10(3)9-11-5-2;1-2/h4-9H,2H2,1,3H3;1-2H3/b6-4-,8-7-,10-9+;
InChIKeyDXBHTLXCRQLXRB-BVTZBBLDSA-N
MW196.36 g/mol
LogP4.93
Rot. Bonds4

About ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene

ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene (PubChem CID 142271409) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene
PubChem CID142271409
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Nameethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene
SMILESC=CS/C=C(C)/C=C\C=C/C.CC
InChIInChI=1S/C10H14S.C2H6/c1-4-6-7-8-10(3)9-11-5-2;1-2/h4-9H,2H2,1,3H3;1-2H3/b6-4-,8-7-,10-9+;
InChIKeyDXBHTLXCRQLXRB-BVTZBBLDSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.93
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;methoxymethane;(2Z,4Z,6Z)-3-methylocta-2,4,6-triene
CID 144653602
ethane;(3Z,5Z,7Z)-5-methylnona-1,3,5,7-tetraene
CID 143014542
ethane;(2Z,4Z,6E)-6-methylnona-2,4,6-triene
CID 142050106
2-methylhepta-1,3,5-triene
CID 54571604
(2E,4E,6E)-3-methylocta-2,4,6-trienal
CID 24977703
3-methylocta-2,4,6-trien-1-ol
CID 130124602
3-methylocta-2,4,6-trienamide
CID 141023741
ethane;(2Z,4Z)-hexa-2,4-diene
CID 90738434
(2Z,4Z,6Z)-3-methylocta-2,4,6-trien-2-amine
CID 146587341
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
octa-1,4,6-trien-3-one
CID 85299948
ethane;(2Z,4Z)-3-methylhexa-2,4-diene;prop-1-ene
CID 142046723

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene?
The IUPAC name of ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene (CID 142271409) is ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene.
What is the SMILES notation for ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene?
The canonical SMILES for ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene is C=CS/C=C(C)/C=C\C=C/C.CC.
What is the InChIKey of ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene?
The InChIKey is DXBHTLXCRQLXRB-BVTZBBLDSA-N. The full InChI is InChI=1S/C10H14S.C2H6/c1-4-6-7-8-10(3)9-11-5-2;1-2/h4-9H,2H2,1,3H3;1-2H3/b6-4-,8-7-,10-9+;.
What are the key properties of ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene?
ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene has a molecular weight of 196.36 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z,5Z)-1-ethenylsulfanyl-2-methylhepta-1,3,5-triene is sourced from PubChem (CID 142271409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).