(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene

C12H18S — CID 170050507

IUPAC(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C(C)=C(/C)SC(=C)C
InChIInChI=1S/C12H18S/c1-7-10(4)8-11(5)12(6)13-9(2)3/h7-8H,1-2H2,3-6H3/b10-8-,12-11+
InChIKeyUDBVIOROVMPRBI-SHCMDWHWSA-N
MW194.34 g/mol
LogP4.68
Rot. Bonds4

About (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene

(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene (PubChem CID 170050507) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
PubChem CID170050507
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C(C)=C(/C)SC(=C)C
InChIInChI=1S/C12H18S/c1-7-10(4)8-11(5)12(6)13-9(2)3/h7-8H,1-2H2,3-6H3/b10-8-,12-11+
InChIKeyUDBVIOROVMPRBI-SHCMDWHWSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.68
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,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene (CID 170050507) is (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene is C=C/C(C)=C\C(C)=C(/C)SC(=C)C.
What is the InChIKey of (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
The InChIKey is UDBVIOROVMPRBI-SHCMDWHWSA-N. The full InChI is InChI=1S/C12H18S/c1-7-10(4)8-11(5)12(6)13-9(2)3/h7-8H,1-2H2,3-6H3/b10-8-,12-11+.
What are the key properties of (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
(3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene has a molecular weight of 194.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-dimethyl-6-prop-1-en-2-ylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 170050507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).