methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate

C13H16N2O4S2 — CID 86248659

IUPACmethylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
SMILESCSCOC(=O)C1CCCN1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S2/c1-20-9-19-13(16)11-6-4-8-14(11)21-12-7-3-2-5-10(12)15(17)18/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyZRPKWVCQCVPASP-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.93
Rot. Bonds6

About methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate

methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate (PubChem CID 86248659) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
PubChem CID86248659
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Namemethylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
SMILESCSCOC(=O)C1CCCN1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4S2/c1-20-9-19-13(16)11-6-4-8-14(11)21-12-7-3-2-5-10(12)15(17)18/h2-3,5,7,11H,4,6,8-9H2,1H3
InChIKeyZRPKWVCQCVPASP-UHFFFAOYSA-N
XLogP2.93
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate
CID 91361923
(2R)-N-(4-iodo-2-methylphenyl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 1238479
N-(6-methyl-1,3-benzothiazol-2-yl)-1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxamide
CID 5036879
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
(2R)-2-methyl-N-(2-nitrophenyl)sulfanylpyrrolidine-1-carboxamide
CID 90927012
1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58143158
(Z)-2-amino-N,N-dimethyl-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enamide
CID 176704193
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
(Z)-2-amino-3-[1-(2-nitrophenyl)sulfanyl-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-2-enal
CID 177033408

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate (CID 86248659) is methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate is CSCOC(=O)C1CCCN1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
The InChIKey is ZRPKWVCQCVPASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c1-20-9-19-13(16)11-6-4-8-14(11)21-12-7-3-2-5-10(12)15(17)18/h2-3,5,7,11H,4,6,8-9H2,1H3.
What are the key properties of methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate?
methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl 1-(2-nitrophenyl)sulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86248659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).