(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene

C13H19ClS — CID 167105480

IUPAC(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene
SMILESC=C/C=C\C(C)/C(C)=C\SC(=C)C(C)Cl
InChIInChI=1S/C13H19ClS/c1-6-7-8-10(2)11(3)9-15-13(5)12(4)14/h6-10,12H,1,5H2,2-4H3/b8-7-,11-9-
InChIKeySEHNADHPFYIGBC-JCBKOVKPSA-N
MW242.81 g/mol
LogP5.14
Rot. Bonds6

About (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene

(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene (PubChem CID 167105480) has the molecular formula C13H19ClS and a molecular weight of 242.81 g/mol. Its IUPAC name is (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene.

Molecular Properties

Compound Name(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene
PubChem CID167105480
Molecular FormulaC13H19ClS
Molecular Weight242.81 g/mol
Exact Mass242.09
IUPAC Name(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene
SMILESC=C/C=C\C(C)/C(C)=C\SC(=C)C(C)Cl
InChIInChI=1S/C13H19ClS/c1-6-7-8-10(2)11(3)9-15-13(5)12(4)14/h6-10,12H,1,5H2,2-4H3/b8-7-,11-9-
InChIKeySEHNADHPFYIGBC-JCBKOVKPSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.81
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene?
The IUPAC name of (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene (CID 167105480) is (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene.
What is the SMILES notation for (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene?
The canonical SMILES for (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene is C=C/C=C\C(C)/C(C)=C\SC(=C)C(C)Cl.
What is the InChIKey of (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene?
The InChIKey is SEHNADHPFYIGBC-JCBKOVKPSA-N. The full InChI is InChI=1S/C13H19ClS/c1-6-7-8-10(2)11(3)9-15-13(5)12(4)14/h6-10,12H,1,5H2,2-4H3/b8-7-,11-9-.
What are the key properties of (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene?
(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene has a molecular weight of 242.81 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene is sourced from PubChem (CID 167105480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).