3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol

C12H16N2O3S — CID 133389887

IUPAC3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol
SMILESCc1ccc(NCC2(O)CCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-9-2-3-10(11(6-9)14(16)17)13-7-12(15)4-5-18-8-12/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyCRAZIAVRWAAUJR-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.18
Rot. Bonds4

About 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol

3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol (PubChem CID 133389887) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol
PubChem CID133389887
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol
SMILESCc1ccc(NCC2(O)CCSC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3S/c1-9-2-3-10(11(6-9)14(16)17)13-7-12(15)4-5-18-8-12/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyCRAZIAVRWAAUJR-UHFFFAOYSA-N
XLogP2.18
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-methyl-2-nitroaniline
CID 105419043
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
2-(1-aminocyclobutyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 79851993
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
3-ethyl-1-(4-methyl-2-nitroanilino)pentan-2-ol
CID 103720934

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol?
The IUPAC name of 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol (CID 133389887) is 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol?
The canonical SMILES for 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol is Cc1ccc(NCC2(O)CCSC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol?
The InChIKey is CRAZIAVRWAAUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-9-2-3-10(11(6-9)14(16)17)13-7-12(15)4-5-18-8-12/h2-3,6,13,15H,4-5,7-8H2,1H3.
What are the key properties of 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol?
3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol has a molecular weight of 268.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-2-nitroanilino)methyl]thiolan-3-ol is sourced from PubChem (CID 133389887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).