(1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide

C16H25NO3S2 — CID 96539105

IUPAC(1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)cc1
InChIInChI=1S/C16H25NO3S2/c1-5-13(2)14-6-8-15(9-7-14)22(19,20)17-10-11-21(18)16(3,4)12-17/h6-9,13H,5,10-12H2,1-4H3/t13-,21-/m1/s1
InChIKeyGJJVXUOEGTXKDS-LRTDBIEQSA-N
MW343.51 g/mol
LogP2.73
Rot. Bonds4

About (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide

(1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide (PubChem CID 96539105) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name(1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide
PubChem CID96539105
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name(1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide
SMILESCC[C@@H](C)c1ccc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)cc1
InChIInChI=1S/C16H25NO3S2/c1-5-13(2)14-6-8-15(9-7-14)22(19,20)17-10-11-21(18)16(3,4)12-17/h6-9,13H,5,10-12H2,1-4H3/t13-,21-/m1/s1
InChIKeyGJJVXUOEGTXKDS-LRTDBIEQSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
The IUPAC name of (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide (CID 96539105) is (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
The canonical SMILES for (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide is CC[C@@H](C)c1ccc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)cc1.
What is the InChIKey of (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
The InChIKey is GJJVXUOEGTXKDS-LRTDBIEQSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-5-13(2)14-6-8-15(9-7-14)22(19,20)17-10-11-21(18)16(3,4)12-17/h6-9,13H,5,10-12H2,1-4H3/t13-,21-/m1/s1.
What are the key properties of (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide?
(1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide has a molecular weight of 343.51 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2,2-dimethyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 96539105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).