(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene

C9H13ClS — CID 134377480

IUPAC(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
SMILESC=C(C)/C=C(\C=C/CCl)SC
InChIInChI=1S/C9H13ClS/c1-8(2)7-9(11-3)5-4-6-10/h4-5,7H,1,6H2,2-3H3/b5-4-,9-7+
InChIKeyATUCFBWPGLYKTQ-XEQCUQEESA-N
MW188.72 g/mol
LogP3.60
Rot. Bonds4

About (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene

(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene (PubChem CID 134377480) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
PubChem CID134377480
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
SMILESC=C(C)/C=C(\C=C/CCl)SC
InChIInChI=1S/C9H13ClS/c1-8(2)7-9(11-3)5-4-6-10/h4-5,7H,1,6H2,2-3H3/b5-4-,9-7+
InChIKeyATUCFBWPGLYKTQ-XEQCUQEESA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene (CID 134377480) is (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene is C=C(C)/C=C(\C=C/CCl)SC.
What is the InChIKey of (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
The InChIKey is ATUCFBWPGLYKTQ-XEQCUQEESA-N. The full InChI is InChI=1S/C9H13ClS/c1-8(2)7-9(11-3)5-4-6-10/h4-5,7H,1,6H2,2-3H3/b5-4-,9-7+.
What are the key properties of (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene?
(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene has a molecular weight of 188.72 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 134377480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).