3-methoxyaniline;sulfane

C7H11NOS — CID 174447811

IUPAC3-methoxyaniline;sulfane
SMILESCOc1cccc(N)c1.S
InChIInChI=1S/C7H9NO.H2S/c1-9-7-4-2-3-6(8)5-7;/h2-5H,8H2,1H3;1H2
InChIKeyBQBFNGPQYYJUCZ-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.39
Rot. Bonds1

About 3-methoxyaniline;sulfane

3-methoxyaniline;sulfane (PubChem CID 174447811) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 3-methoxyaniline;sulfane.

Molecular Properties

Compound Name3-methoxyaniline;sulfane
PubChem CID174447811
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name3-methoxyaniline;sulfane
SMILESCOc1cccc(N)c1.S
InChIInChI=1S/C7H9NO.H2S/c1-9-7-4-2-3-6(8)5-7;/h2-5H,8H2,1H3;1H2
InChIKeyBQBFNGPQYYJUCZ-UHFFFAOYSA-N
XLogP1.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 175169762
carbanide;1,3-dimethoxybenzene;rubidium(1+)
CID 160752391
calcium;1,3-dimethoxybenzene;hydride
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1,3-dimethoxybenzene;1,4-dimethoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 3-methoxyaniline;sulfane?
The IUPAC name of 3-methoxyaniline;sulfane (CID 174447811) is 3-methoxyaniline;sulfane.
What is the SMILES notation for 3-methoxyaniline;sulfane?
The canonical SMILES for 3-methoxyaniline;sulfane is COc1cccc(N)c1.S.
What is the InChIKey of 3-methoxyaniline;sulfane?
The InChIKey is BQBFNGPQYYJUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.H2S/c1-9-7-4-2-3-6(8)5-7;/h2-5H,8H2,1H3;1H2.
What are the key properties of 3-methoxyaniline;sulfane?
3-methoxyaniline;sulfane has a molecular weight of 157.24 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyaniline;sulfane is sourced from PubChem (CID 174447811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).