(2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane

C11H15NOS — CID 140911428

IUPAC(2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane
SMILESC[C@@H]1OCCNS[C@H]1c1ccccc1
InChIInChI=1S/C11H15NOS/c1-9-11(14-12-7-8-13-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyXJFVYUROAHBIFD-GXSJLCMTSA-N
MW209.31 g/mol
LogP2.38
Rot. Bonds1

About (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane

(2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane (PubChem CID 140911428) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane
PubChem CID140911428
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name(2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane
SMILESC[C@@H]1OCCNS[C@H]1c1ccccc1
InChIInChI=1S/C11H15NOS/c1-9-11(14-12-7-8-13-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m0/s1
InChIKeyXJFVYUROAHBIFD-GXSJLCMTSA-N
XLogP2.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-phenyloxirane
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(2R)-2-methyl-3-phenyloxirane
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(2S,6S)-2-methyl-6-phenylmorpholine
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane?
The IUPAC name of (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane (CID 140911428) is (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane.
What is the SMILES notation for (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane?
The canonical SMILES for (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane is C[C@@H]1OCCNS[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane?
The InChIKey is XJFVYUROAHBIFD-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H15NOS/c1-9-11(14-12-7-8-13-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane?
(2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane has a molecular weight of 209.31 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-phenyl-1,4,5-oxathiazepane is sourced from PubChem (CID 140911428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).