3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide

C11H15NO4S2 — CID 82178406

IUPAC3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)CC(O)CO)c1
InChIInChI=1S/C11H15NO4S2/c12-11(17)9-3-1-2-8(4-9)6-18(15,16)7-10(14)5-13/h1-4,10,13-14H,5-7H2,(H2,12,17)
InChIKeyMUJKGNJYVAIZFK-UHFFFAOYSA-N
MW289.38 g/mol
LogP-0.41
Rot. Bonds6

About 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide

3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide (PubChem CID 82178406) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
PubChem CID82178406
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CS(=O)(=O)CC(O)CO)c1
InChIInChI=1S/C11H15NO4S2/c12-11(17)9-3-1-2-8(4-9)6-18(15,16)7-10(14)5-13/h1-4,10,13-14H,5-7H2,(H2,12,17)
InChIKeyMUJKGNJYVAIZFK-UHFFFAOYSA-N
XLogP-0.41
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfonylpropane-1,2-diol
CID 111757505
3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
CID 82178456
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-[(propan-2-ylsulfonylamino)methyl]benzenecarbothioamide
CID 62312237
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
3-[[methyl(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
CID 54897325

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide (CID 82178406) is 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CS(=O)(=O)CC(O)CO)c1.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide?
The InChIKey is MUJKGNJYVAIZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c12-11(17)9-3-1-2-8(4-9)6-18(15,16)7-10(14)5-13/h1-4,10,13-14H,5-7H2,(H2,12,17).
What are the key properties of 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide?
3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide has a molecular weight of 289.38 g/mol, XLogP of -0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfonylmethyl)benzenecarbothioamide is sourced from PubChem (CID 82178406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).