ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene

C12H24S — CID 166101706

IUPACethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene
SMILESC/C=C\C(=C/C)SCC(C)C.CC
InChIInChI=1S/C10H18S.C2H6/c1-5-7-10(6-2)11-8-9(3)4;1-2/h5-7,9H,8H2,1-4H3;1-2H3/b7-5-,10-6+;
InChIKeyQZORFUYZLCCXLH-RQLYHSFASA-N
MW200.39 g/mol
LogP4.88
Rot. Bonds4

About ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene

ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene (PubChem CID 166101706) has the molecular formula C12H24S and a molecular weight of 200.39 g/mol. Its IUPAC name is ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene.

Molecular Properties

Compound Nameethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene
PubChem CID166101706
Molecular FormulaC12H24S
Molecular Weight200.39 g/mol
Exact Mass200.16
IUPAC Nameethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene
SMILESC/C=C\C(=C/C)SCC(C)C.CC
InChIInChI=1S/C10H18S.C2H6/c1-5-7-10(6-2)11-8-9(3)4;1-2/h5-7,9H,8H2,1-4H3;1-2H3/b7-5-,10-6+;
InChIKeyQZORFUYZLCCXLH-RQLYHSFASA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.39
LogP ≤ 54.88
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;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene?
The IUPAC name of ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene (CID 166101706) is ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene.
What is the SMILES notation for ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene?
The canonical SMILES for ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene is C/C=C\C(=C/C)SCC(C)C.CC.
What is the InChIKey of ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene?
The InChIKey is QZORFUYZLCCXLH-RQLYHSFASA-N. The full InChI is InChI=1S/C10H18S.C2H6/c1-5-7-10(6-2)11-8-9(3)4;1-2/h5-7,9H,8H2,1-4H3;1-2H3/b7-5-,10-6+;.
What are the key properties of ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene?
ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene has a molecular weight of 200.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4Z)-3-(2-methylpropylsulfanyl)hexa-2,4-diene is sourced from PubChem (CID 166101706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).