1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol

C10H13ClN2O4S — CID 171874718

IUPAC1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESCc1nc(Cl)c([N+](=O)[O-])cc1C(O)C(O)CCS
InChIInChI=1S/C10H13ClN2O4S/c1-5-6(9(15)8(14)2-3-18)4-7(13(16)17)10(11)12-5/h4,8-9,14-15,18H,2-3H2,1H3
InChIKeySDTZMUIBEGJAKK-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.67
Rot. Bonds5

About 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol

1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874718) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874718
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESCc1nc(Cl)c([N+](=O)[O-])cc1C(O)C(O)CCS
InChIInChI=1S/C10H13ClN2O4S/c1-5-6(9(15)8(14)2-3-18)4-7(13(16)17)10(11)12-5/h4,8-9,14-15,18H,2-3H2,1H3
InChIKeySDTZMUIBEGJAKK-UHFFFAOYSA-N
XLogP1.67
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-3,4-dihydroxybutanamide
CID 171899800
N-[3-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830684
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171875246
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
5-bromo-2-chloro-6-methyl-3-nitropyridine
CID 10610778
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686
ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866820
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455759

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol (CID 171874718) is 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol is Cc1nc(Cl)c([N+](=O)[O-])cc1C(O)C(O)CCS.
What is the InChIKey of 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is SDTZMUIBEGJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-5-6(9(15)8(14)2-3-18)4-7(13(16)17)10(11)12-5/h4,8-9,14-15,18H,2-3H2,1H3.
What are the key properties of 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 292.74 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).