1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol

C9H13NO2S — CID 170819362

IUPAC1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C(O)C(O)CS)cn1
InChIInChI=1S/C9H13NO2S/c1-6-2-3-7(4-10-6)9(12)8(11)5-13/h2-4,8-9,11-13H,5H2,1H3
InChIKeyDWXAGBVHFNVJIV-UHFFFAOYSA-N
MW199.27 g/mol
LogP0.71
Rot. Bonds3

About 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol

1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819362) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819362
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C(O)C(O)CS)cn1
InChIInChI=1S/C9H13NO2S/c1-6-2-3-7(4-10-6)9(12)8(11)5-13/h2-4,8-9,11-13H,5H2,1H3
InChIKeyDWXAGBVHFNVJIV-UHFFFAOYSA-N
XLogP0.71
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methyl-3-pyridinyl)propane-1,2,3-triol
CID 170817362
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde
CID 170819648
N-[2,3-dihydroxy-3-(6-methyl-3-pyridinyl)propyl]acetamide
CID 170829544
1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
CID 170819564
2-methoxy-1-(6-methyl-3-pyridinyl)butan-1-ol
CID 116710731
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
1-(4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820927
(S)-(6-methyl-3-pyridinyl)-phenylmethanol
CID 122230267
1,2,2,2-tetradeuterio-1-(6-methyl-3-pyridinyl)ethanol
CID 71750573
3-ethyl-1-(6-methyl-3-pyridinyl)pentan-1-ol
CID 104823060

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol (CID 170819362) is 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol is Cc1ccc(C(O)C(O)CS)cn1.
What is the InChIKey of 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is DWXAGBVHFNVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-6-2-3-7(4-10-6)9(12)8(11)5-13/h2-4,8-9,11-13H,5H2,1H3.
What are the key properties of 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 199.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).