(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene

C11H18S — CID 143113093

IUPAC(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)CSC(C)C
InChIInChI=1S/C11H18S/c1-5-7-8-11(6-2)9-12-10(3)4/h5-8,10H,2,9H2,1,3-4H3/b7-5-,11-8+
InChIKeyNASMIDMWEHOTPN-UKJSTWFMSA-N
MW182.33 g/mol
LogP3.82
Rot. Bonds5

About (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene

(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene (PubChem CID 143113093) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene
PubChem CID143113093
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)CSC(C)C
InChIInChI=1S/C11H18S/c1-5-7-8-11(6-2)9-12-10(3)4/h5-8,10H,2,9H2,1,3-4H3/b7-5-,11-8+
InChIKeyNASMIDMWEHOTPN-UKJSTWFMSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.82
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

(1Z)-1-tert-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115309
2-But-3-enylsulfanyl-2-methylpropane
CID 12385580
4-methyl-2H-thiopyran
CID 18974596
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
4-Fluoro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123406958
(3E)-3-[difluoro(propylsulfanyl)methyl]penta-1,3-diene;ethene
CID 143267537
(E)-1-fluoro-2-methyl-1-[(2E)-penta-2,4-dienyl]sulfanylbut-1-ene
CID 162749753
Ethylfurfuryl sulfide
CID 528326
Iwpprlrlwqnteo-uhfffaoysa-
CID 15026670
5-Tert-butylsulfanylpent-1-ene
CID 12385581
7-Tert-butyl-4-methyl-2,3-dihydrothiepine
CID 12791672
(1E)-1-butylsulfanyl-3-methylbuta-1,3-diene
CID 13115306

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene (CID 143113093) is (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene is C=C/C(=C\C=C/C)CSC(C)C.
What is the InChIKey of (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene?
The InChIKey is NASMIDMWEHOTPN-UKJSTWFMSA-N. The full InChI is InChI=1S/C11H18S/c1-5-7-8-11(6-2)9-12-10(3)4/h5-8,10H,2,9H2,1,3-4H3/b7-5-,11-8+.
What are the key properties of (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene?
(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene has a molecular weight of 182.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene is sourced from PubChem (CID 143113093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).