(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane

C16H23NO2S2 — CID 99874356

IUPAC(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(SC)C3)cc1
InChIInChI=1S/C16H23NO2S2/c1-3-12-4-8-16(9-5-12)21(18,19)17-13-6-7-14(17)11-15(10-13)20-2/h4-5,8-9,13-15H,3,6-7,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXGDNECLIMRDIDG-KBPBESRZSA-N
MW325.50 g/mol
LogP3.30
Rot. Bonds4

About (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane

(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane (PubChem CID 99874356) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
PubChem CID99874356
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Name(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(SC)C3)cc1
InChIInChI=1S/C16H23NO2S2/c1-3-12-4-8-16(9-5-12)21(18,19)17-13-6-7-14(17)11-15(10-13)20-2/h4-5,8-9,13-15H,3,6-7,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXGDNECLIMRDIDG-KBPBESRZSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane (CID 99874356) is (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane is CCc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(SC)C3)cc1.
What is the InChIKey of (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
The InChIKey is XGDNECLIMRDIDG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-3-12-4-8-16(9-5-12)21(18,19)17-13-6-7-14(17)11-15(10-13)20-2/h4-5,8-9,13-15H,3,6-7,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane has a molecular weight of 325.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-(4-ethylphenyl)sulfonyl-3-methylsulfanyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 99874356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).