(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene

C11H16S — CID 88865508

IUPAC(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/CSC(=C)C
InChIInChI=1S/C11H16S/c1-10(2)8-6-5-7-9-12-11(3)4/h5-8H,1,3,9H2,2,4H3/b7-5-,8-6-
InChIKeySDMFCESWTQNOKW-SFECMWDFSA-N
MW180.32 g/mol
LogP3.94
Rot. Bonds5

About (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene

(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene (PubChem CID 88865508) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
PubChem CID88865508
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene
SMILESC=C(C)/C=C\C=C/CSC(=C)C
InChIInChI=1S/C11H16S/c1-10(2)8-6-5-7-9-12-11(3)4/h5-8H,1,3,9H2,2,4H3/b7-5-,8-6-
InChIKeySDMFCESWTQNOKW-SFECMWDFSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.94
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-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene (CID 88865508) is (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene is C=C(C)/C=C\C=C/CSC(=C)C.
What is the InChIKey of (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
The InChIKey is SDMFCESWTQNOKW-SFECMWDFSA-N. The full InChI is InChI=1S/C11H16S/c1-10(2)8-6-5-7-9-12-11(3)4/h5-8H,1,3,9H2,2,4H3/b7-5-,8-6-.
What are the key properties of (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene?
(3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene has a molecular weight of 180.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-methyl-7-prop-1-en-2-ylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 88865508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).