(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol

C8H17NO4S — CID 61150575

IUPAC(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
SMILESO=S1(=O)CCC(CNC[C@H](O)CO)C1
InChIInChI=1S/C8H17NO4S/c10-5-8(11)4-9-3-7-1-2-14(12,13)6-7/h7-11H,1-6H2/t7?,8-/m0/s1
InChIKeyWVIAFCGWRLRSTE-MQWKRIRWSA-N
MW223.29 g/mol
LogP-1.64
Rot. Bonds5

About (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol

(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol (PubChem CID 61150575) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
PubChem CID61150575
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol
SMILESO=S1(=O)CCC(CNC[C@H](O)CO)C1
InChIInChI=1S/C8H17NO4S/c10-5-8(11)4-9-3-7-1-2-14(12,13)6-7/h7-11H,1-6H2/t7?,8-/m0/s1
InChIKeyWVIAFCGWRLRSTE-MQWKRIRWSA-N
XLogP-1.64
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1,1-dioxothiolan-3-yl)methylamino]-3-methoxypropan-2-ol
CID 63928167
1-[(1,1-dioxothiolan-3-yl)methylamino]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106989532
4-[2-[(1,1-dioxothiolan-3-yl)methylamino]-1-hydroxyethyl]benzonitrile
CID 61058405
3-(cycloheptylmethylamino)propane-1,2-diol
CID 66176972
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-phenylpropanoic acid
CID 64567525
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
1-cyclopentyl-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 105090384
1-bromo-3-(1,1-dioxothiolan-3-yl)propan-2-ol
CID 155010276
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 61058397
2-[(3S)-1,1-dioxothiolan-3-yl]ethanol
CID 39871724

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol (CID 61150575) is (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol is O=S1(=O)CCC(CNC[C@H](O)CO)C1.
What is the InChIKey of (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol?
The InChIKey is WVIAFCGWRLRSTE-MQWKRIRWSA-N. The full InChI is InChI=1S/C8H17NO4S/c10-5-8(11)4-9-3-7-1-2-14(12,13)6-7/h7-11H,1-6H2/t7?,8-/m0/s1.
What are the key properties of (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol?
(2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol has a molecular weight of 223.29 g/mol, XLogP of -1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1,1-dioxothiolan-3-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 61150575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).