3-(3-ethylsulfanylpropoxy)aniline

C11H17NOS — CID 43366378

IUPAC3-(3-ethylsulfanylpropoxy)aniline
SMILESCCSCCCOc1cccc(N)c1
InChIInChI=1S/C11H17NOS/c1-2-14-8-4-7-13-11-6-3-5-10(12)9-11/h3,5-6,9H,2,4,7-8,12H2,1H3
InChIKeyJPYDNGIPVDFRCR-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.79
Rot. Bonds6

About 3-(3-ethylsulfanylpropoxy)aniline

3-(3-ethylsulfanylpropoxy)aniline (PubChem CID 43366378) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropoxy)aniline.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropoxy)aniline
PubChem CID43366378
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name3-(3-ethylsulfanylpropoxy)aniline
SMILESCCSCCCOc1cccc(N)c1
InChIInChI=1S/C11H17NOS/c1-2-14-8-4-7-13-11-6-3-5-10(12)9-11/h3,5-6,9H,2,4,7-8,12H2,1H3
InChIKeyJPYDNGIPVDFRCR-UHFFFAOYSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.79
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-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
CID 6410764
CID 6410764
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
3-(3-propoxypropoxy)aniline
CID 43247836
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[3-[(2-methylpropan-2-yl)oxy]propoxy]aniline
CID 43366160
3-(4-aminoheptoxy)aniline
CID 160803026
3-[3-(4-propylphenoxy)propoxy]aniline
CID 62548550
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropoxy)aniline?
The IUPAC name of 3-(3-ethylsulfanylpropoxy)aniline (CID 43366378) is 3-(3-ethylsulfanylpropoxy)aniline.
What is the SMILES notation for 3-(3-ethylsulfanylpropoxy)aniline?
The canonical SMILES for 3-(3-ethylsulfanylpropoxy)aniline is CCSCCCOc1cccc(N)c1.
What is the InChIKey of 3-(3-ethylsulfanylpropoxy)aniline?
The InChIKey is JPYDNGIPVDFRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-2-14-8-4-7-13-11-6-3-5-10(12)9-11/h3,5-6,9H,2,4,7-8,12H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpropoxy)aniline?
3-(3-ethylsulfanylpropoxy)aniline has a molecular weight of 211.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropoxy)aniline is sourced from PubChem (CID 43366378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).