5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene

C16H22O2S2 — CID 135227770

IUPAC5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCSC1=CCC(S(=O)(=O)C2C=CC(C(C)C)=CC2)C=C1
InChIInChI=1S/C16H22O2S2/c1-12(2)13-4-8-15(9-5-13)20(17,18)16-10-6-14(19-3)7-11-16/h4-8,10,12,15-16H,9,11H2,1-3H3
InChIKeyBCYIYEMBUSLMJW-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.89
Rot. Bonds4

About 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene

5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 135227770) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID135227770
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene
SMILESCSC1=CCC(S(=O)(=O)C2C=CC(C(C)C)=CC2)C=C1
InChIInChI=1S/C16H22O2S2/c1-12(2)13-4-8-15(9-5-13)20(17,18)16-10-6-14(19-3)7-11-16/h4-8,10,12,15-16H,9,11H2,1-3H3
InChIKeyBCYIYEMBUSLMJW-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene (CID 135227770) is 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene is CSC1=CCC(S(=O)(=O)C2C=CC(C(C)C)=CC2)C=C1.
What is the InChIKey of 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is BCYIYEMBUSLMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c1-12(2)13-4-8-15(9-5-13)20(17,18)16-10-6-14(19-3)7-11-16/h4-8,10,12,15-16H,9,11H2,1-3H3.
What are the key properties of 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene?
5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 310.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonyl-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 135227770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).