(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene

C8H12OS — CID 142884054

IUPAC(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene
SMILESC=C(/C=C\C=C/C)S(C)=O
InChIInChI=1S/C8H12OS/c1-4-5-6-7-8(2)10(3)9/h4-7H,2H2,1,3H3/b5-4-,7-6-
InChIKeyNIJMTIPXNHHLAW-RZSVFLSASA-N
MW156.25 g/mol
LogP2.01
Rot. Bonds3

About (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene

(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene (PubChem CID 142884054) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene
PubChem CID142884054
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene
SMILESC=C(/C=C\C=C/C)S(C)=O
InChIInChI=1S/C8H12OS/c1-4-5-6-7-8(2)10(3)9/h4-7H,2H2,1,3H3/b5-4-,7-6-
InChIKeyNIJMTIPXNHHLAW-RZSVFLSASA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.01
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 (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene (CID 142884054) is (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene is C=C(/C=C\C=C/C)S(C)=O.
What is the InChIKey of (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene?
The InChIKey is NIJMTIPXNHHLAW-RZSVFLSASA-N. The full InChI is InChI=1S/C8H12OS/c1-4-5-6-7-8(2)10(3)9/h4-7H,2H2,1,3H3/b5-4-,7-6-.
What are the key properties of (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene?
(3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene has a molecular weight of 156.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-methylsulfinylhepta-1,3,5-triene is sourced from PubChem (CID 142884054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).