2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene

C12H17ClS — CID 123179986

IUPAC2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene
SMILESC=C(SC(Cl)=CC)C(C)=CC=CCC
InChIInChI=1S/C12H17ClS/c1-5-7-8-9-10(3)11(4)14-12(13)6-2/h6-9H,4-5H2,1-3H3
InChIKeyGWGLRRAPXGQDLC-UHFFFAOYSA-N
MW228.79 g/mol
LogP5.25
Rot. Bonds5

About 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene

2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene (PubChem CID 123179986) has the molecular formula C12H17ClS and a molecular weight of 228.79 g/mol. Its IUPAC name is 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene.

Molecular Properties

Compound Name2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene
PubChem CID123179986
Molecular FormulaC12H17ClS
Molecular Weight228.79 g/mol
Exact Mass228.07
IUPAC Name2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene
SMILESC=C(SC(Cl)=CC)C(C)=CC=CCC
InChIInChI=1S/C12H17ClS/c1-5-7-8-9-10(3)11(4)14-12(13)6-2/h6-9H,4-5H2,1-3H3
InChIKeyGWGLRRAPXGQDLC-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.79
LogP ≤ 55.25
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

(2E,4Z)-2-[(1E,3Z)-5-chlorohexa-1,3,5-trienoxy]hepta-2,4-diene
CID 143036281
(3E,5Z)-3-chloroocta-1,3,5-triene
CID 143682156
(2E,4Z)-2-methylhepta-2,4-dienamide
CID 143129883
(5E)-octa-3,5-diene
CID 173104147
ethane;(2E,4Z)-hepta-2,4-dien-2-ol
CID 142115176
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
[(2E,4E)-hepta-2,4-dienyl] (E)-2-methylbut-2-enoate
CID 91698107
[(2Z,4Z)-hepta-2,4-dien-2-yl]-methoxyazanium
CID 142322439
(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
(3Z,5E)-3-methylnona-1,3,5-trien-2-ol
CID 142863796
(2Z,4Z)-N-methylhepta-2,4-dien-2-amine
CID 89431682
(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
CID 145391343

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene?
The IUPAC name of 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene (CID 123179986) is 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene.
What is the SMILES notation for 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene?
The canonical SMILES for 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene is C=C(SC(Cl)=CC)C(C)=CC=CCC.
What is the InChIKey of 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene?
The InChIKey is GWGLRRAPXGQDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClS/c1-5-7-8-9-10(3)11(4)14-12(13)6-2/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene?
2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene has a molecular weight of 228.79 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroprop-1-enylsulfanyl)-3-methylocta-1,3,5-triene is sourced from PubChem (CID 123179986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).