N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline

C12H16N2O2S2 — CID 113489464

IUPACN-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
SMILESCc1cc(NCC2CSCCS2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2S2/c1-9-4-10(6-11(5-9)14(15)16)13-7-12-8-17-2-3-18-12/h4-6,12-13H,2-3,7-8H2,1H3
InChIKeyRIJLQFNGYZBWBB-UHFFFAOYSA-N
MW284.41 g/mol
LogP3.16
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline

N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline (PubChem CID 113489464) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
PubChem CID113489464
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC NameN-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
SMILESCc1cc(NCC2CSCCS2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2S2/c1-9-4-10(6-11(5-9)14(15)16)13-7-12-8-17-2-3-18-12/h4-6,12-13H,2-3,7-8H2,1H3
InChIKeyRIJLQFNGYZBWBB-UHFFFAOYSA-N
XLogP3.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
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

N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734
3-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 112649442
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methyl-5-nitroaniline
CID 115981375
N-(1,4-dithian-2-ylmethyl)-4-fluoro-2-nitroaniline
CID 115685340
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 103883449
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
CID 113489433
4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
CID 115685302

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline (CID 113489464) is N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline is Cc1cc(NCC2CSCCS2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline?
The InChIKey is RIJLQFNGYZBWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-9-4-10(6-11(5-9)14(15)16)13-7-12-8-17-2-3-18-12/h4-6,12-13H,2-3,7-8H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline?
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline has a molecular weight of 284.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline is sourced from PubChem (CID 113489464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).