5-methyl-N-(4-nitrophenyl)thiolan-3-amine

C11H14N2O2S — CID 79942549

IUPAC5-methyl-N-(4-nitrophenyl)thiolan-3-amine
SMILESCC1CC(Nc2ccc([N+](=O)[O-])cc2)CS1
InChIInChI=1S/C11H14N2O2S/c1-8-6-10(7-16-8)12-9-2-4-11(5-3-9)13(14)15/h2-5,8,10,12H,6-7H2,1H3
InChIKeySWWNAUJCGGHQCQ-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.90
Rot. Bonds3

About 5-methyl-N-(4-nitrophenyl)thiolan-3-amine

5-methyl-N-(4-nitrophenyl)thiolan-3-amine (PubChem CID 79942549) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-methyl-N-(4-nitrophenyl)thiolan-3-amine.

Molecular Properties

Compound Name5-methyl-N-(4-nitrophenyl)thiolan-3-amine
PubChem CID79942549
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name5-methyl-N-(4-nitrophenyl)thiolan-3-amine
SMILESCC1CC(Nc2ccc([N+](=O)[O-])cc2)CS1
InChIInChI=1S/C11H14N2O2S/c1-8-6-10(7-16-8)12-9-2-4-11(5-3-9)13(14)15/h2-5,8,10,12H,6-7H2,1H3
InChIKeySWWNAUJCGGHQCQ-UHFFFAOYSA-N
XLogP2.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.90
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'}

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Related Compounds

5-methyl-N-[(4-nitrophenyl)methyl]thiolan-3-amine
CID 79941551
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
CID 79942460
N-(2-chloro-5-nitrophenyl)-5-methylthiolan-3-amine
CID 79942364
N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
CID 79942640
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555
1-methyl-3-[4-[(5-methylthiolan-3-yl)amino]phenyl]urea
CID 79942286
N-ethyl-4-[(5-methylthiolan-3-yl)amino]benzenesulfonamide
CID 79942375
N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
CID 79949135
N-(4-butylphenyl)-5-methylthiolan-3-amine
CID 79942068
N-(4-nitrophenyl)oxan-4-amine
CID 43610359
1-N-(4-nitrophenyl)cyclopropane-1,2-diamine
CID 43598872
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-nitrophenyl)thiolan-3-amine?
The IUPAC name of 5-methyl-N-(4-nitrophenyl)thiolan-3-amine (CID 79942549) is 5-methyl-N-(4-nitrophenyl)thiolan-3-amine.
What is the SMILES notation for 5-methyl-N-(4-nitrophenyl)thiolan-3-amine?
The canonical SMILES for 5-methyl-N-(4-nitrophenyl)thiolan-3-amine is CC1CC(Nc2ccc([N+](=O)[O-])cc2)CS1.
What is the InChIKey of 5-methyl-N-(4-nitrophenyl)thiolan-3-amine?
The InChIKey is SWWNAUJCGGHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-8-6-10(7-16-8)12-9-2-4-11(5-3-9)13(14)15/h2-5,8,10,12H,6-7H2,1H3.
What are the key properties of 5-methyl-N-(4-nitrophenyl)thiolan-3-amine?
5-methyl-N-(4-nitrophenyl)thiolan-3-amine has a molecular weight of 238.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-nitrophenyl)thiolan-3-amine is sourced from PubChem (CID 79942549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).