1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol

C12H17NO4S2 — CID 170820859

IUPAC1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESO=S1(=O)CCCN1c1cccc(C(O)C(O)CS)c1
InChIInChI=1S/C12H17NO4S2/c14-11(8-18)12(15)9-3-1-4-10(7-9)13-5-2-6-19(13,16)17/h1,3-4,7,11-12,14-15,18H,2,5-6,8H2
InChIKeyAJNULTKYDOAXBP-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.55
Rot. Bonds4

About 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820859) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820859
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESO=S1(=O)CCCN1c1cccc(C(O)C(O)CS)c1
InChIInChI=1S/C12H17NO4S2/c14-11(8-18)12(15)9-3-1-4-10(7-9)13-5-2-6-19(13,16)17/h1,3-4,7,11-12,14-15,18H,2,5-6,8H2
InChIKeyAJNULTKYDOAXBP-UHFFFAOYSA-N
XLogP0.55
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901948
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3,4-dihydroxybutanamide
CID 171900157
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891200
N-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethyl]-N-methylacetamide
CID 146128516
ethane;2-(3-methylphenyl)-1,2-thiazolidine 1,1-dioxide
CID 166090798
N-[1-[3-(1,1-dioxothiazinan-2-yl)phenyl]ethyl]propan-1-amine
CID 116814547
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]but-3-ene-1-thiol
CID 170479280
N-[(4-cyclopropylphenyl)methyl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanamine
CID 126827114
(2-oxo-1,2-diphenylethyl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55486036
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(thiolan-2-ylmethyl)ethanamine
CID 84589128
2-(3-fluorophenyl)thiazinane 1,1-dioxide
CID 82081520
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 95286048

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820859) is 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol is O=S1(=O)CCCN1c1cccc(C(O)C(O)CS)c1.
What is the InChIKey of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is AJNULTKYDOAXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c14-11(8-18)12(15)9-3-1-4-10(7-9)13-5-2-6-19(13,16)17/h1,3-4,7,11-12,14-15,18H,2,5-6,8H2.
What are the key properties of 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 303.41 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).