2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide

C25H30O4S2 — CID 175962533

IUPAC2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)/C=C(\C2CCCCC2)C2(c3ccccc3)CCCS2(=O)=O)cc1
InChIInChI=1S/C25H30O4S2/c1-20-13-15-23(16-14-20)30(26,27)19-24(21-9-4-2-5-10-21)25(17-8-18-31(25,28)29)22-11-6-3-7-12-22/h3,6-7,11-16,19,21H,2,4-5,8-10,17-18H2,1H3/b24-19+
InChIKeyCDUXFJRHWVVMNN-LYBHJNIJSA-N
MW458.65 g/mol
LogP5.34
Rot. Bonds5

About 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide

2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide (PubChem CID 175962533) has the molecular formula C25H30O4S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide
PubChem CID175962533
Molecular FormulaC25H30O4S2
Molecular Weight458.65 g/mol
Exact Mass458.16
IUPAC Name2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)/C=C(\C2CCCCC2)C2(c3ccccc3)CCCS2(=O)=O)cc1
InChIInChI=1S/C25H30O4S2/c1-20-13-15-23(16-14-20)30(26,27)19-24(21-9-4-2-5-10-21)25(17-8-18-31(25,28)29)22-11-6-3-7-12-22/h3,6-7,11-16,19,21H,2,4-5,8-10,17-18H2,1H3/b24-19+
InChIKeyCDUXFJRHWVVMNN-LYBHJNIJSA-N
XLogP5.34
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide?
The IUPAC name of 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide (CID 175962533) is 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide.
What is the SMILES notation for 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide?
The canonical SMILES for 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)/C=C(\C2CCCCC2)C2(c3ccccc3)CCCS2(=O)=O)cc1.
What is the InChIKey of 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide?
The InChIKey is CDUXFJRHWVVMNN-LYBHJNIJSA-N. The full InChI is InChI=1S/C25H30O4S2/c1-20-13-15-23(16-14-20)30(26,27)19-24(21-9-4-2-5-10-21)25(17-8-18-31(25,28)29)22-11-6-3-7-12-22/h3,6-7,11-16,19,21H,2,4-5,8-10,17-18H2,1H3/b24-19+.
What are the key properties of 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide?
2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide has a molecular weight of 458.65 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyclohexyl-2-(4-methylphenyl)sulfonylethenyl]-2-phenylthiolane 1,1-dioxide is sourced from PubChem (CID 175962533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).