(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide

C15H21NO5S2 — CID 6552146

IUPAC(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1
InChIInChI=1S/C15H21NO5S2/c1-12-2-4-13(5-3-12)23(19,20)15-11-22(17,18)10-14(15)16-6-8-21-9-7-16/h2-5,14-15H,6-11H2,1H3/t14-,15-/m1/s1
InChIKeyNDJRXBUSJQQVOW-HUUCEWRRSA-N
MW359.47 g/mol
LogP0.27
Rot. Bonds3

About (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide

(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide (PubChem CID 6552146) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
PubChem CID6552146
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Name(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1
InChIInChI=1S/C15H21NO5S2/c1-12-2-4-13(5-3-12)23(19,20)15-11-22(17,18)10-14(15)16-6-8-21-9-7-16/h2-5,14-15H,6-11H2,1H3/t14-,15-/m1/s1
InChIKeyNDJRXBUSJQQVOW-HUUCEWRRSA-N
XLogP0.27
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide (CID 6552146) is (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide is Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)cc1.
What is the InChIKey of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
The InChIKey is NDJRXBUSJQQVOW-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-12-2-4-13(5-3-12)23(19,20)15-11-22(17,18)10-14(15)16-6-8-21-9-7-16/h2-5,14-15H,6-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide?
(3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide has a molecular weight of 359.47 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-methylphenyl)sulfonyl-4-morpholin-4-ylthiolane 1,1-dioxide is sourced from PubChem (CID 6552146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).