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

C10H18S — CID 142207373

IUPACethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C\C)SC.CC
InChIInChI=1S/C8H12S.C2H6/c1-4-6-7-8(5-2)9-3;1-2/h4-7H,2H2,1,3H3;1-2H3/b6-4+,8-7+;
InChIKeyYIUOXQQKUDMIEJ-OOTSTRPFSA-N
MW170.32 g/mol
LogP4.02
Rot. Bonds3

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

ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene (PubChem CID 142207373) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
PubChem CID142207373
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Nameethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C\C)SC.CC
InChIInChI=1S/C8H12S.C2H6/c1-4-6-7-8(5-2)9-3;1-2/h4-7H,2H2,1,3H3;1-2H3/b6-4+,8-7+;
InChIKeyYIUOXQQKUDMIEJ-OOTSTRPFSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 54.02
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

(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385
[(3E,5Z)-hepta-1,3,5-trien-3-yl] thiohypochlorite
CID 143926212
(2Z,4E,6Z)-4-methylsulfanylocta-2,4,6-triene
CID 126714588
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
ethane;(3Z,5Z)-3-propan-2-ylhepta-1,3,5-triene
CID 142182203
(3E,5Z)-3-iodohepta-1,3,5-triene
CID 89257521
ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate
CID 91552575
6-[[(3E,5E)-hepta-1,3,5-trien-3-yl]sulfanylamino]hexan-1-ol
CID 135193060
ethane;(3E,5Z)-3-ethenylhepta-3,5-dien-2-ol
CID 143979742
ethane;(2E,4Z)-2-ethenylhexa-2,4-dien-1-amine
CID 143793219

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene (CID 142207373) is ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene is C=C/C(=C\C=C\C)SC.CC.
What is the InChIKey of ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene?
The InChIKey is YIUOXQQKUDMIEJ-OOTSTRPFSA-N. The full InChI is InChI=1S/C8H12S.C2H6/c1-4-6-7-8(5-2)9-3;1-2/h4-7H,2H2,1,3H3;1-2H3/b6-4+,8-7+;.
What are the key properties of ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene?
ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene has a molecular weight of 170.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-3-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142207373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).