(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane

C15H23ClS — CID 143260700

IUPAC(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane
SMILESC=C/C(C)=C\C=C(/C)SC(=C)/C=C\CCl.CC
InChIInChI=1S/C13H17ClS.C2H6/c1-5-11(2)8-9-13(4)15-12(3)7-6-10-14;1-2/h5-9H,1,3,10H2,2,4H3;1-2H3/b7-6-,11-8-,13-9+;
InChIKeyRUJYWXPLEVGJIX-WJEFRGHYSA-N
MW270.87 g/mol
LogP6.09
Rot. Bonds6

About (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane

(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane (PubChem CID 143260700) has the molecular formula C15H23ClS and a molecular weight of 270.87 g/mol. Its IUPAC name is (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane
PubChem CID143260700
Molecular FormulaC15H23ClS
Molecular Weight270.87 g/mol
Exact Mass270.12
IUPAC Name(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane
SMILESC=C/C(C)=C\C=C(/C)SC(=C)/C=C\CCl.CC
InChIInChI=1S/C13H17ClS.C2H6/c1-5-11(2)8-9-13(4)15-12(3)7-6-10-14;1-2/h5-9H,1,3,10H2,2,4H3;1-2H3/b7-6-,11-8-,13-9+;
InChIKeyRUJYWXPLEVGJIX-WJEFRGHYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.87
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
CID 134377480
(3Z)-5-(1-chloroethyl)-2-methylidene-3-prop-2-enylidenethiophene;ethane
CID 143932322
(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 143959185
1-chloro-2-methylsulfanylethane;(3Z)-3-methylhexa-1,3,5-triene
CID 144523026
(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene
CID 143260701
(3Z)-5-(1-chloroethyl)-2-methylidene-3-prop-2-enylidenethiophene
CID 143932323

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane?
The IUPAC name of (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane (CID 143260700) is (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane.
What is the SMILES notation for (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane?
The canonical SMILES for (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane is C=C/C(C)=C\C=C(/C)SC(=C)/C=C\CCl.CC.
What is the InChIKey of (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane?
The InChIKey is RUJYWXPLEVGJIX-WJEFRGHYSA-N. The full InChI is InChI=1S/C13H17ClS.C2H6/c1-5-11(2)8-9-13(4)15-12(3)7-6-10-14;1-2/h5-9H,1,3,10H2,2,4H3;1-2H3/b7-6-,11-8-,13-9+;.
What are the key properties of (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane?
(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane has a molecular weight of 270.87 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane is sourced from PubChem (CID 143260700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).