3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol

C9H10N2O2S — CID 169455515

IUPAC3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
SMILESCc1ncc(C=CCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2S/c1-7-9(11(12)13)5-8(6-10-7)3-2-4-14/h2-3,5-6,14H,4H2,1H3
InChIKeyCXBCMLDWRZZPRC-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.24
Rot. Bonds3

About 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol

3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol (PubChem CID 169455515) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
PubChem CID169455515
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
SMILESCc1ncc(C=CCS)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2S/c1-7-9(11(12)13)5-8(6-10-7)3-2-4-14/h2-3,5-6,14H,4H2,1H3
InChIKeyCXBCMLDWRZZPRC-UHFFFAOYSA-N
XLogP2.24
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
3-(2-chloro-6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455759
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
2-methyl-5-(6-methyl-5-nitro-3-pyridinyl)-3-nitropyridine
CID 66524275
2,5-dimethyl-3-nitropyridine
CID 12626468
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169473911
2-methyl-3-nitro-5-(piperidin-4-ylidenemethyl)pyridine
CID 134589257
3-(3-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455519
3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
CID 169459475

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
The IUPAC name of 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol (CID 169455515) is 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol is Cc1ncc(C=CCS)cc1[N+](=O)[O-].
What is the InChIKey of 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
The InChIKey is CXBCMLDWRZZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-7-9(11(12)13)5-8(6-10-7)3-2-4-14/h2-3,5-6,14H,4H2,1H3.
What are the key properties of 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol?
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol has a molecular weight of 210.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).