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

C9H13ClS — CID 143959185

IUPAC(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C(=C\C=C\Cl)CSCC
InChIInChI=1S/C9H13ClS/c1-3-9(6-5-7-10)8-11-4-2/h3,5-7H,1,4,8H2,2H3/b7-5+,9-6+
InChIKeyKOTAMTRAWXJOPH-PDTNFJSOSA-N
MW188.72 g/mol
LogP3.60
Rot. Bonds5

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

(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene (PubChem CID 143959185) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
PubChem CID143959185
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name(1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
SMILESC=C/C(=C\C=C\Cl)CSCC
InChIInChI=1S/C9H13ClS/c1-3-9(6-5-7-10)8-11-4-2/h3,5-7H,1,4,8H2,2H3/b7-5+,9-6+
InChIKeyKOTAMTRAWXJOPH-PDTNFJSOSA-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
1-(1-Chloroethyl)-2-benzothiepine
CID 88747805
3-(1-Chloroethyl)-2-benzothiepine
CID 88747806
2-Chloro-5-(ethylsulfanylmethyl)hepta-2,4-diene
CID 91549283
6-Chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485
(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
CID 134377480
(2Z,4Z)-5-chloro-4-(ethylsulfanylmethyl)hepta-2,4-diene
CID 142222638
(3E)-3-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 142979697
(3Z,5E)-6-[(3Z)-5-chloropenta-1,3-dien-2-yl]sulfanyl-3-methylhepta-1,3,5-triene;ethane
CID 143260700
(3Z)-3-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene
CID 143403085
(3Z)-5-(1-chloroethyl)-2-methylidene-3-prop-2-enylidenethiophene;ethane
CID 143932322

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The IUPAC name of (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene (CID 143959185) is (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene.
What is the SMILES notation for (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The canonical SMILES for (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene is C=C/C(=C\C=C\Cl)CSCC.
What is the InChIKey of (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
The InChIKey is KOTAMTRAWXJOPH-PDTNFJSOSA-N. The full InChI is InChI=1S/C9H13ClS/c1-3-9(6-5-7-10)8-11-4-2/h3,5-7H,1,4,8H2,2H3/b7-5+,9-6+.
What are the key properties of (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene?
(1E,3E)-1-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 (1E,3E)-1-chloro-4-(ethylsulfanylmethyl)hexa-1,3,5-triene is sourced from PubChem (CID 143959185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).