(6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

C15H23NO3S — CID 24747467

IUPAC(6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-12(2)15-11-19-8-9-20(17,18)16(15)10-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyPQNXYJGTCRJSCD-OAHLLOKOSA-N
MW297.42 g/mol
LogP2.18
Rot. Bonds3

About (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747467) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747467
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O
InChIInChI=1S/C15H23NO3S/c1-12(2)15-11-19-8-9-20(17,18)16(15)10-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1
InChIKeyPQNXYJGTCRJSCD-OAHLLOKOSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 24747467) is (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is Cc1ccccc1CN1[C@@H](C(C)C)COCCS1(=O)=O.
What is the InChIKey of (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is PQNXYJGTCRJSCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12(2)15-11-19-8-9-20(17,18)16(15)10-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3/t15-/m1/s1.
What are the key properties of (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 297.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2-methylphenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).