2-(2-propoxyethylsulfanyl)aniline

C11H17NOS — CID 106453300

IUPAC2-(2-propoxyethylsulfanyl)aniline
SMILESCCCOCCSc1ccccc1N
InChIInChI=1S/C11H17NOS/c1-2-7-13-8-9-14-11-6-4-3-5-10(11)12/h3-6H,2,7-9,12H2,1H3
InChIKeyKFUPKNFINAMQND-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.79
Rot. Bonds6

About 2-(2-propoxyethylsulfanyl)aniline

2-(2-propoxyethylsulfanyl)aniline (PubChem CID 106453300) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-(2-propoxyethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(2-propoxyethylsulfanyl)aniline
PubChem CID106453300
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-(2-propoxyethylsulfanyl)aniline
SMILESCCCOCCSc1ccccc1N
InChIInChI=1S/C11H17NOS/c1-2-7-13-8-9-14-11-6-4-3-5-10(11)12/h3-6H,2,7-9,12H2,1H3
InChIKeyKFUPKNFINAMQND-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

2-[2-(2-aminoethoxy)ethylsulfanyl]aniline
CID 103482660
2-[2-[2-(2-aminophenyl)sulfanylethoxy]ethylsulfanyl]aniline;benzene-1,4-diol
CID 70580415
4-(2-propoxyethylsulfanyl)pyridin-3-amine
CID 106453318
ethane;2-propylsulfanylaniline
CID 143337712
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
1-(2-butoxyethylsulfanyl)-2-fluorobenzene
CID 78903276
2-(2-butoxyethylsulfanyl)-4-ethoxyaniline
CID 79526708
2-(2-butoxyethylsulfanyl)-4-chloroaniline
CID 79528406
5-(2-propoxyethylsulfanyl)pyridin-2-amine
CID 106453324
4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
2-pentoxyethylsulfanylbenzene
CID 79403621
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059

Frequently Asked Questions

What is the IUPAC name of 2-(2-propoxyethylsulfanyl)aniline?
The IUPAC name of 2-(2-propoxyethylsulfanyl)aniline (CID 106453300) is 2-(2-propoxyethylsulfanyl)aniline.
What is the SMILES notation for 2-(2-propoxyethylsulfanyl)aniline?
The canonical SMILES for 2-(2-propoxyethylsulfanyl)aniline is CCCOCCSc1ccccc1N.
What is the InChIKey of 2-(2-propoxyethylsulfanyl)aniline?
The InChIKey is KFUPKNFINAMQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-2-7-13-8-9-14-11-6-4-3-5-10(11)12/h3-6H,2,7-9,12H2,1H3.
What are the key properties of 2-(2-propoxyethylsulfanyl)aniline?
2-(2-propoxyethylsulfanyl)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 2-(2-propoxyethylsulfanyl)aniline is sourced from PubChem (CID 106453300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).