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

C13H17ClS — CID 143260701

IUPAC(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C(/C)SC(=C)/C=C\CCl
InChIInChI=1S/C13H17ClS/c1-5-11(2)8-9-13(4)15-12(3)7-6-10-14/h5-9H,1,3,10H2,2,4H3/b7-6-,11-8-,13-9+
InChIKeyCPSKCHQVWZUOSX-SVESMCJSSA-N
MW240.80 g/mol
LogP5.06
Rot. Bonds6

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

(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene (PubChem CID 143260701) has the molecular formula C13H17ClS and a molecular weight of 240.80 g/mol. Its IUPAC name is (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene
PubChem CID143260701
Molecular FormulaC13H17ClS
Molecular Weight240.80 g/mol
Exact Mass240.07
IUPAC Name(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene
SMILESC=C/C(C)=C\C=C(/C)SC(=C)/C=C\CCl
InChIInChI=1S/C13H17ClS/c1-5-11(2)8-9-13(4)15-12(3)7-6-10-14/h5-9H,1,3,10H2,2,4H3/b7-6-,11-8-,13-9+
InChIKeyCPSKCHQVWZUOSX-SVESMCJSSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.80
LogP ≤ 55.06
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,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane
CID 143260700
(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)-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?
The IUPAC name of (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene (CID 143260701) is (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene is C=C/C(C)=C\C=C(/C)SC(=C)/C=C\CCl.
What is the InChIKey of (3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene?
The InChIKey is CPSKCHQVWZUOSX-SVESMCJSSA-N. The full InChI is InChI=1S/C13H17ClS/c1-5-11(2)8-9-13(4)15-12(3)7-6-10-14/h5-9H,1,3,10H2,2,4H3/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?
(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene has a molecular weight of 240.80 g/mol, XLogP of 5.06, 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 is sourced from PubChem (CID 143260701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).