(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene

C9H13ClS — CID 143403085

IUPAC(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C(Cl)=C(\C=C)CSCC
InChIInChI=1S/C9H13ClS/c1-4-8(7-11-6-3)9(10)5-2/h4-5H,1-2,6-7H2,3H3/b9-8-
InChIKeyWDDWBJBOIYHDTR-HJWRWDBZSA-N
MW188.72 g/mol
LogP3.60
Rot. Bonds5

About (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene

(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene (PubChem CID 143403085) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
PubChem CID143403085
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C(Cl)=C(\C=C)CSCC
InChIInChI=1S/C9H13ClS/c1-4-8(7-11-6-3)9(10)5-2/h4-5H,1-2,6-7H2,3H3/b9-8-
InChIKeyWDDWBJBOIYHDTR-HJWRWDBZSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.60
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

(3Z)-4-chloro-3-(ethylsulfanylmethyl)-2-fluorohexa-1,3,5-triene
CID 142221692
(3Z)-4-chloro-2-fluoro-3-(propylsulfanylmethyl)hexa-1,3,5-triene
CID 142939621
2-Chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
CID 91549283
6-Chloro-3-propylsulfanylhepta-1,3,5-triene
CID 123414853
6-Chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
(3E)-3-methyl-4-propan-2-ylsulfanylhexa-1,3,5-triene
CID 142183712
(3E)-2,4-dichloro-3-(methylsulfanylmethyl)hexa-1,3,5-triene
CID 142185327
(3Z,5E)-3-methyl-6-propylsulfanylhepta-1,3,5-triene
CID 142206800
(2Z,4Z)-5-chloro-4-(ethylsulfanylmethyl)hepta-2,4-diene
CID 142222638
(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 142979697
(3E,5Z)-3-(propan-2-ylsulfanylmethyl)hepta-1,3,5-triene
CID 143113093
(3E)-3-(methylsulfanylmethyl)hexa-1,3,5-triene
CID 143161881

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The IUPAC name of (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene (CID 143403085) is (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene is C=C/C(Cl)=C(\C=C)CSCC.
What is the InChIKey of (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The InChIKey is WDDWBJBOIYHDTR-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H13ClS/c1-4-8(7-11-6-3)9(10)5-2/h4-5H,1-2,6-7H2,3H3/b9-8-.
What are the key properties of (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene has a molecular weight of 188.72 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene is sourced from PubChem (CID 143403085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).