N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine

C11H13ClN2O2S — CID 79942460

IUPACN-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
SMILESCC1CC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CS1
InChIInChI=1S/C11H13ClN2O2S/c1-7-4-9(6-17-7)13-8-2-3-10(12)11(5-8)14(15)16/h2-3,5,7,9,13H,4,6H2,1H3
InChIKeyPLULOCCVOWQFIJ-UHFFFAOYSA-N
MW272.76 g/mol
LogP3.55
Rot. Bonds3

About N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine

N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine (PubChem CID 79942460) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
PubChem CID79942460
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC NameN-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine
SMILESCC1CC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CS1
InChIInChI=1S/C11H13ClN2O2S/c1-7-4-9(6-17-7)13-8-2-3-10(12)11(5-8)14(15)16/h2-3,5,7,9,13H,4,6H2,1H3
InChIKeyPLULOCCVOWQFIJ-UHFFFAOYSA-N
XLogP3.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 53.55
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

N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466441
5-methyl-N-(4-nitrophenyl)thiolan-3-amine
CID 79942549
N-(2-chloro-5-nitrophenyl)-5-methylthiolan-3-amine
CID 79942364
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
N-(4-chloro-3-nitrophenyl)-2-methylthian-3-amine
CID 79956564
N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
CID 79949135
3-chloro-N-(3-methylcyclobutyl)-4-nitroaniline
CID 103562261
2,6-dichloro-4-[(5-methylthiolan-3-yl)amino]phenol
CID 107678851
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499
N-(5-methylthiolan-3-yl)-6-nitro-1,3-benzodioxol-5-amine
CID 79942355
N-(2,5-dichlorophenyl)-5-methylthiolan-3-amine
CID 79942146
(6S)-N-(3-chloro-4-nitrophenyl)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-amine
CID 82863103

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine (CID 79942460) is N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine is CC1CC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CS1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine?
The InChIKey is PLULOCCVOWQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-7-4-9(6-17-7)13-8-2-3-10(12)11(5-8)14(15)16/h2-3,5,7,9,13H,4,6H2,1H3.
What are the key properties of N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine?
N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine has a molecular weight of 272.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79942460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).