1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene

C11H16NO4S- — CID 57145457

IUPAC1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene
SMILESCOc1ccc(OC)c(CCCNS(=O)[O-])c1
InChIInChI=1S/C11H17NO4S/c1-15-10-5-6-11(16-2)9(8-10)4-3-7-12-17(13)14/h5-6,8,12H,3-4,7H2,1-2H3,(H,13,14)/p-1
InChIKeyLVTBGPWEZUZBDA-UHFFFAOYSA-M
MW258.32 g/mol
LogP1.02
Rot. Bonds7

About 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene

1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene (PubChem CID 57145457) has the molecular formula C11H16NO4S- and a molecular weight of 258.32 g/mol. Its IUPAC name is 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene.

Molecular Properties

Compound Name1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene
PubChem CID57145457
Molecular FormulaC11H16NO4S-
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene
SMILESCOc1ccc(OC)c(CCCNS(=O)[O-])c1
InChIInChI=1S/C11H17NO4S/c1-15-10-5-6-11(16-2)9(8-10)4-3-7-12-17(13)14/h5-6,8,12H,3-4,7H2,1-2H3,(H,13,14)/p-1
InChIKeyLVTBGPWEZUZBDA-UHFFFAOYSA-M
XLogP1.02
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoropropyl)-1,4-dimethoxybenzene
CID 83938230
4-(2,5-dimethoxyphenyl)butanehydrazide
CID 116843562
N'-[2-(2,5-dimethoxyphenyl)ethyl]-N-methylmethanediamine
CID 115227129
4-methoxy-3-[3-(methylamino)propyl]phenol
CID 84733265
N-[2-(2,5-dimethoxyphenyl)ethyl]propan-1-amine
CID 39245762
N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
CID 133405983
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-1-ol
CID 115217746
5-[2-(2,5-dimethoxyphenyl)ethylamino]pentan-2-one
CID 115236656
N-(2-aminoethyl)-3-(2,5-dimethoxyphenyl)propanamide
CID 94690716
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
CID 115235884
3-N-[2-(2,5-dimethoxyphenyl)ethyl]-3-methylbutane-1,3-diamine
CID 115134910
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene?
The IUPAC name of 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene (CID 57145457) is 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene.
What is the SMILES notation for 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene?
The canonical SMILES for 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene is COc1ccc(OC)c(CCCNS(=O)[O-])c1.
What is the InChIKey of 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene?
The InChIKey is LVTBGPWEZUZBDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17NO4S/c1-15-10-5-6-11(16-2)9(8-10)4-3-7-12-17(13)14/h5-6,8,12H,3-4,7H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene?
1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene has a molecular weight of 258.32 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxy-2-[3-(sulfinatoamino)propyl]benzene is sourced from PubChem (CID 57145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).