propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate

C10H11ClN2O4S — CID 133353855

IUPACpropan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O4S/c1-6(2)17-9(14)5-18-10-8(11)3-7(4-12-10)13(15)16/h3-4,6H,5H2,1-2H3
InChIKeyCVMZZILGPWVMPN-UHFFFAOYSA-N
MW290.73 g/mol
LogP2.69
Rot. Bonds5

About propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate

propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate (PubChem CID 133353855) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate
PubChem CID133353855
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Namepropan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O4S/c1-6(2)17-9(14)5-18-10-8(11)3-7(4-12-10)13(15)16/h3-4,6H,5H2,1-2H3
InChIKeyCVMZZILGPWVMPN-UHFFFAOYSA-N
XLogP2.69
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(2-chloro-4-nitrophenyl)sulfanylacetate
CID 15013410
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
CID 118878120
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
propan-2-yl 2-pyrimidin-2-ylsulfanylacetate
CID 47095344
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-(3-chloro-5-nitro-2-pyridinyl)propane-1,3-diol
CID 156566047
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate (CID 133353855) is propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate is CC(C)OC(=O)CSc1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate?
The InChIKey is CVMZZILGPWVMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c1-6(2)17-9(14)5-18-10-8(11)3-7(4-12-10)13(15)16/h3-4,6H,5H2,1-2H3.
What are the key properties of propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate?
propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate has a molecular weight of 290.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 133353855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).