2-chloro-5-propylsulfanylhexa-2,4-diene

C9H15ClS — CID 123251342

IUPAC2-chloro-5-propylsulfanylhexa-2,4-diene
SMILESCCCSC(C)=CC=C(C)Cl
InChIInChI=1S/C9H15ClS/c1-4-7-11-9(3)6-5-8(2)10/h5-6H,4,7H2,1-3H3
InChIKeyZUTXCNFEAWPVAI-UHFFFAOYSA-N
MW190.74 g/mol
LogP4.18
Rot. Bonds4

About 2-chloro-5-propylsulfanylhexa-2,4-diene

2-chloro-5-propylsulfanylhexa-2,4-diene (PubChem CID 123251342) has the molecular formula C9H15ClS and a molecular weight of 190.74 g/mol. Its IUPAC name is 2-chloro-5-propylsulfanylhexa-2,4-diene.

Molecular Properties

Compound Name2-chloro-5-propylsulfanylhexa-2,4-diene
PubChem CID123251342
Molecular FormulaC9H15ClS
Molecular Weight190.74 g/mol
Exact Mass190.06
IUPAC Name2-chloro-5-propylsulfanylhexa-2,4-diene
SMILESCCCSC(C)=CC=C(C)Cl
InChIInChI=1S/C9H15ClS/c1-4-7-11-9(3)6-5-8(2)10/h5-6H,4,7H2,1-3H3
InChIKeyZUTXCNFEAWPVAI-UHFFFAOYSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.74
LogP ≤ 54.18
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

3-Chloro-1-[(3-chlorobut-2-en-1-yl)sulfanyl]but-2-ene
CID 71441468
(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
CID 134920888
6-Chloro-3-propylsulfanylhepta-1,3,5-triene
CID 123414853
1-Butyl-1-chloro-2-methylthiophene
CID 140091528
1-Chloro-2-methyl-1-propylthiophene
CID 140091540
2-chloro-2-methylpropane;(3E)-5-[(2E)-penta-2,4-dienyl]sulfanylpenta-1,3-diene
CID 141923126
(3E)-4-chloro-2-ethylsulfanylpenta-1,3-diene
CID 142053852
(3E)-3-propylsulfanylhexa-1,3,5-triene
CID 142119111
(3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene
CID 142318528
(3Z)-4-[2-[(1E)-1-chlorobuta-1,3-dienyl]sulfanylethylsulfanyl]penta-1,3-diene
CID 143051237
(3Z,5Z)-4-chloro-3-methylsulfanylhepta-1,3,5-triene
CID 143094066
(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene
CID 143306021

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-propylsulfanylhexa-2,4-diene?
The IUPAC name of 2-chloro-5-propylsulfanylhexa-2,4-diene (CID 123251342) is 2-chloro-5-propylsulfanylhexa-2,4-diene.
What is the SMILES notation for 2-chloro-5-propylsulfanylhexa-2,4-diene?
The canonical SMILES for 2-chloro-5-propylsulfanylhexa-2,4-diene is CCCSC(C)=CC=C(C)Cl.
What is the InChIKey of 2-chloro-5-propylsulfanylhexa-2,4-diene?
The InChIKey is ZUTXCNFEAWPVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClS/c1-4-7-11-9(3)6-5-8(2)10/h5-6H,4,7H2,1-3H3.
What are the key properties of 2-chloro-5-propylsulfanylhexa-2,4-diene?
2-chloro-5-propylsulfanylhexa-2,4-diene has a molecular weight of 190.74 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-propylsulfanylhexa-2,4-diene is sourced from PubChem (CID 123251342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).