(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol

C17H19NO3S — CID 129323198

IUPAC(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H19NO3S/c19-16-12-22(20,21)11-15(16)18-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-19H,11-12H2/t15-,16-/m1/s1
InChIKeyHLCRVCWRHVDLJR-HZPDHXFCSA-N
MW317.41 g/mol
LogP1.52
Rot. Bonds4

About (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol

(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol (PubChem CID 129323198) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
PubChem CID129323198
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@@H](O)[C@H](NC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C17H19NO3S/c19-16-12-22(20,21)11-15(16)18-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-19H,11-12H2/t15-,16-/m1/s1
InChIKeyHLCRVCWRHVDLJR-HZPDHXFCSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol (CID 129323198) is (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@@H](O)[C@H](NC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol?
The InChIKey is HLCRVCWRHVDLJR-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-16-12-22(20,21)11-15(16)18-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-19H,11-12H2/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol?
(3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol has a molecular weight of 317.41 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(benzhydrylamino)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 129323198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).