3-(3-methoxypropylsulfanyl)-4-methylaniline

C11H17NOS — CID 63857550

IUPAC3-(3-methoxypropylsulfanyl)-4-methylaniline
SMILESCOCCCSc1cc(N)ccc1C
InChIInChI=1S/C11H17NOS/c1-9-4-5-10(12)8-11(9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyHKBBNMPALVXOIN-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.71
Rot. Bonds5

About 3-(3-methoxypropylsulfanyl)-4-methylaniline

3-(3-methoxypropylsulfanyl)-4-methylaniline (PubChem CID 63857550) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name3-(3-methoxypropylsulfanyl)-4-methylaniline
PubChem CID63857550
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-(3-methoxypropylsulfanyl)-4-methylaniline
SMILESCOCCCSc1cc(N)ccc1C
InChIInChI=1S/C11H17NOS/c1-9-4-5-10(12)8-11(9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyHKBBNMPALVXOIN-UHFFFAOYSA-N
XLogP2.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
2-(3-methoxypropylsulfanyl)-4-methylaniline
CID 79142732
3-[2-(4-methoxyphenyl)ethylsulfanyl]-4-methylaniline
CID 79140599
4-(5-amino-2-methylphenyl)sulfanyl-N,N-diethylbutanamide
CID 79141696
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
CID 79129304
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfanyl)-4-methylaniline?
The IUPAC name of 3-(3-methoxypropylsulfanyl)-4-methylaniline (CID 63857550) is 3-(3-methoxypropylsulfanyl)-4-methylaniline.
What is the SMILES notation for 3-(3-methoxypropylsulfanyl)-4-methylaniline?
The canonical SMILES for 3-(3-methoxypropylsulfanyl)-4-methylaniline is COCCCSc1cc(N)ccc1C.
What is the InChIKey of 3-(3-methoxypropylsulfanyl)-4-methylaniline?
The InChIKey is HKBBNMPALVXOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-9-4-5-10(12)8-11(9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 3-(3-methoxypropylsulfanyl)-4-methylaniline?
3-(3-methoxypropylsulfanyl)-4-methylaniline has a molecular weight of 211.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfanyl)-4-methylaniline is sourced from PubChem (CID 63857550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).