5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene

C18H20Cl2S — CID 67916520

IUPAC5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1(Cl)C=CC=CC1SC1C=CC=CC1(Cl)C=CC
InChIInChI=1S/C18H20Cl2S/c1-3-11-17(19)13-7-5-9-15(17)21-16-10-6-8-14-18(16,20)12-4-2/h3-16H,1-2H3
InChIKeyNLTVEZQAXFEJLQ-UHFFFAOYSA-N
MW339.33 g/mol
LogP5.82
Rot. Bonds4

About 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene

5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene (PubChem CID 67916520) has the molecular formula C18H20Cl2S and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene
PubChem CID67916520
Molecular FormulaC18H20Cl2S
Molecular Weight339.33 g/mol
Exact Mass338.07
IUPAC Name5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene
SMILESCC=CC1(Cl)C=CC=CC1SC1C=CC=CC1(Cl)C=CC
InChIInChI=1S/C18H20Cl2S/c1-3-11-17(19)13-7-5-9-15(17)21-16-10-6-8-14-18(16,20)12-4-2/h3-16H,1-2H3
InChIKeyNLTVEZQAXFEJLQ-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene (CID 67916520) is 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene is CC=CC1(Cl)C=CC=CC1SC1C=CC=CC1(Cl)C=CC.
What is the InChIKey of 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
The InChIKey is NLTVEZQAXFEJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2S/c1-3-11-17(19)13-7-5-9-15(17)21-16-10-6-8-14-18(16,20)12-4-2/h3-16H,1-2H3.
What are the key properties of 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene?
5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene has a molecular weight of 339.33 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(6-chloro-6-prop-1-enylcyclohexa-2,4-dien-1-yl)sulfanyl-5-prop-1-enylcyclohexa-1,3-diene is sourced from PubChem (CID 67916520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).