2-chloro-5-methylsulfanylhexa-1,3,5-triene

C7H9ClS — CID 123187716

IUPAC2-chloro-5-methylsulfanylhexa-1,3,5-triene
SMILESC=C(Cl)C=CC(=C)SC
InChIInChI=1S/C7H9ClS/c1-6(8)4-5-7(2)9-3/h4-5H,1-2H2,3H3
InChIKeyUWQROWUUSAHXLI-UHFFFAOYSA-N
MW160.67 g/mol
LogP3.17
Rot. Bonds3

About 2-chloro-5-methylsulfanylhexa-1,3,5-triene

2-chloro-5-methylsulfanylhexa-1,3,5-triene (PubChem CID 123187716) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-chloro-5-methylsulfanylhexa-1,3,5-triene
PubChem CID123187716
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name2-chloro-5-methylsulfanylhexa-1,3,5-triene
SMILESC=C(Cl)C=CC(=C)SC
InChIInChI=1S/C7H9ClS/c1-6(8)4-5-7(2)9-3/h4-5H,1-2H2,3H3
InChIKeyUWQROWUUSAHXLI-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 53.17
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

2-Methyl-thio-2,4-hexadiene
CID 129654531
3-Chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
CID 123605818
(Z)-1-[(Z)-1,2-dichloroprop-1-enyl]sulfanylbut-2-ene
CID 134988828
(3E)-5-methylsulfanylpenta-1,3-diene
CID 13023538
(3Z)-5-methylsulfanylpenta-1,3-diene
CID 13023539
6-chloro-2H-thiopyran
CID 53848610
2-Chloro-1-methylsulfanylbut-2-ene
CID 54391100
(3Z,5E)-4-methylsulfanylhepta-1,3,5-triene
CID 59083497
(2E,4Z)-2-methylsulfanylhexa-2,4-diene
CID 59943686
2-Methylsulfanylhexa-2,4-diene
CID 72602617
5-Methylsulfanylpenta-1,3-diene
CID 73164701
(1E,3Z)-1-chloro-4-methylsulfanylpenta-1,3-diene
CID 87152904

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanylhexa-1,3,5-triene?
The IUPAC name of 2-chloro-5-methylsulfanylhexa-1,3,5-triene (CID 123187716) is 2-chloro-5-methylsulfanylhexa-1,3,5-triene.
What is the SMILES notation for 2-chloro-5-methylsulfanylhexa-1,3,5-triene?
The canonical SMILES for 2-chloro-5-methylsulfanylhexa-1,3,5-triene is C=C(Cl)C=CC(=C)SC.
What is the InChIKey of 2-chloro-5-methylsulfanylhexa-1,3,5-triene?
The InChIKey is UWQROWUUSAHXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClS/c1-6(8)4-5-7(2)9-3/h4-5H,1-2H2,3H3.
What are the key properties of 2-chloro-5-methylsulfanylhexa-1,3,5-triene?
2-chloro-5-methylsulfanylhexa-1,3,5-triene has a molecular weight of 160.67 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanylhexa-1,3,5-triene is sourced from PubChem (CID 123187716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).