N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane

C14H21NO3S2 — CID 160553330

IUPACN-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane
SMILESCC(=O)[C@H]1CCOC[C@H]1NC(=O)c1ccccc1.S.S
InChIInChI=1S/C14H17NO3.2H2S/c1-10(16)12-7-8-18-9-13(12)15-14(17)11-5-3-2-4-6-11;;/h2-6,12-13H,7-9H2,1H3,(H,15,17);2*1H2/t12-,13-;;/m1../s1
InChIKeyQYIYZZLFPYHTNJ-SNFSYSBXSA-N
MW315.46 g/mol
LogP1.64
Rot. Bonds3

About N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane

N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane (PubChem CID 160553330) has the molecular formula C14H21NO3S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane.

Molecular Properties

Compound NameN-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane
PubChem CID160553330
Molecular FormulaC14H21NO3S2
Molecular Weight315.46 g/mol
Exact Mass315.10
IUPAC NameN-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane
SMILESCC(=O)[C@H]1CCOC[C@H]1NC(=O)c1ccccc1.S.S
InChIInChI=1S/C14H17NO3.2H2S/c1-10(16)12-7-8-18-9-13(12)15-14(17)11-5-3-2-4-6-11;;/h2-6,12-13H,7-9H2,1H3,(H,15,17);2*1H2/t12-,13-;;/m1../s1
InChIKeyQYIYZZLFPYHTNJ-SNFSYSBXSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane?
The IUPAC name of N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane (CID 160553330) is N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane.
What is the SMILES notation for N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane?
The canonical SMILES for N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane is CC(=O)[C@H]1CCOC[C@H]1NC(=O)c1ccccc1.S.S.
What is the InChIKey of N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane?
The InChIKey is QYIYZZLFPYHTNJ-SNFSYSBXSA-N. The full InChI is InChI=1S/C14H17NO3.2H2S/c1-10(16)12-7-8-18-9-13(12)15-14(17)11-5-3-2-4-6-11;;/h2-6,12-13H,7-9H2,1H3,(H,15,17);2*1H2/t12-,13-;;/m1../s1.
What are the key properties of N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane?
N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane has a molecular weight of 315.46 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-acetyloxan-3-yl]benzamide;sulfane is sourced from PubChem (CID 160553330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).