ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene

C11H20S — CID 142823912

IUPACethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)CSC.CC
InChIInChI=1S/C9H14S.C2H6/c1-4-6-9(7-5-2)8-10-3;1-2/h4-7H,1,8H2,2-3H3;1-2H3/b7-5-,9-6+;
InChIKeySBROSTNPVZLVAZ-UKRQJTKBSA-N
MW184.35 g/mol
LogP4.06
Rot. Bonds4

About ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene

ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene (PubChem CID 142823912) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
PubChem CID142823912
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Nameethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)CSC.CC
InChIInChI=1S/C9H14S.C2H6/c1-4-6-9(7-5-2)8-10-3;1-2/h4-7H,1,8H2,2-3H3;1-2H3/b7-5-,9-6+;
InChIKeySBROSTNPVZLVAZ-UKRQJTKBSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 54.06
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;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
ethane;(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienenitrile
CID 142107986
N-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 166868320
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanimine
CID 142294235
(3E)-4-methyl-5-methylsulfanylpenta-1,3-diene
CID 142226074
ethane;(3E,5Z)-4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylhepta-1,3,5-triene
CID 172616518
(5Z)-N-ethyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-3-amine
CID 142416961
(4Z)-N,2-dioxo-4-[(Z)-prop-1-enyl]hepta-4,6-dienamide;ethane
CID 143265988
(3E,5Z)-4-(hex-5-enoxymethyl)hepta-1,3,5-triene
CID 143973281
(3Z,6Z,7Z)-6-ethylidene-4-[(Z)-prop-1-enyl]deca-1,3,7-triene
CID 144556498
ethane;2-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]amino]acetic acid
CID 143432503
(3Z)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 134516324

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene (CID 142823912) is ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene is C=C/C=C(\C=C/C)CSC.CC.
What is the InChIKey of ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene?
The InChIKey is SBROSTNPVZLVAZ-UKRQJTKBSA-N. The full InChI is InChI=1S/C9H14S.C2H6/c1-4-6-9(7-5-2)8-10-3;1-2/h4-7H,1,8H2,2-3H3;1-2H3/b7-5-,9-6+;.
What are the key properties of ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene?
ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene has a molecular weight of 184.35 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-(methylsulfanylmethyl)hepta-1,3,5-triene is sourced from PubChem (CID 142823912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).