2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane

C11H19ClS — CID 90723377

IUPAC2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane
SMILESC=C=CC=CCC(Cl)CS(C)(C)C
InChIInChI=1S/C11H19ClS/c1-5-6-7-8-9-11(12)10-13(2,3)4/h6-8,11H,1,9-10H2,2-4H3
InChIKeyUQSIQIPQQZEIDL-UHFFFAOYSA-N
MW218.79 g/mol
LogP3.58
Rot. Bonds5

About 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane

2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane (PubChem CID 90723377) has the molecular formula C11H19ClS and a molecular weight of 218.79 g/mol. Its IUPAC name is 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane.

Molecular Properties

Compound Name2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane
PubChem CID90723377
Molecular FormulaC11H19ClS
Molecular Weight218.79 g/mol
Exact Mass218.09
IUPAC Name2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane
SMILESC=C=CC=CCC(Cl)CS(C)(C)C
InChIInChI=1S/C11H19ClS/c1-5-6-7-8-9-11(12)10-13(2,3)4/h6-8,11H,1,9-10H2,2-4H3
InChIKeyUQSIQIPQQZEIDL-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Chloroethyl)-2-benzothiepine
CID 88747805
3-(1-Chloroethyl)-2-benzothiepine
CID 88747806
1-(1-Chloropropyl)-2-benzothiepine
CID 88748668
3-(1-Chloropropyl)-2-benzothiepine
CID 88748670
6-Chloro-2-propylsulfanylocta-3,5-diene
CID 123157638
5-Chloro-6-methylsulfanylcyclohexa-1,3-diene
CID 123291201
2-Chloro-5-methylsulfanylcyclohexa-1,3-diene
CID 123390274
5-Chloro-2-propylsulfanylocta-3,5-diene
CID 123909443
3-Chloropropyl-cyclopenta-2,4-dien-1-yl-dimethyl-lambda4-sulfane
CID 126684444
(2S)-2-chloro-5-[(E)-2-methylsulfanylethenyl]-2,3-dihydrothiophene
CID 142152053
(2Z,4Z)-5-chloro-4-(ethylsulfanylmethyl)hepta-2,4-diene
CID 142222638
7-Chloro-2-methylsulfanylcyclohepta-1,3,5-triene
CID 143284632

Frequently Asked Questions

What is the IUPAC name of 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane?
The IUPAC name of 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane (CID 90723377) is 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane.
What is the SMILES notation for 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane?
The canonical SMILES for 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane is C=C=CC=CCC(Cl)CS(C)(C)C.
What is the InChIKey of 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane?
The InChIKey is UQSIQIPQQZEIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClS/c1-5-6-7-8-9-11(12)10-13(2,3)4/h6-8,11H,1,9-10H2,2-4H3.
What are the key properties of 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane?
2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane has a molecular weight of 218.79 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroocta-4,6,7-trienyl(trimethyl)-λ4-sulfane is sourced from PubChem (CID 90723377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).