3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline

C12H21NO4S — CID 172622042

IUPAC3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
SMILESCOS(CCCOc1cccc(N)c1)(OC)OC
InChIInChI=1S/C12H21NO4S/c1-14-18(15-2,16-3)9-5-8-17-12-7-4-6-11(13)10-12/h4,6-7,10H,5,8-9,13H2,1-3H3
InChIKeyDBWSKJZPKRXWIZ-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.53
Rot. Bonds8

About 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline

3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline (PubChem CID 172622042) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
PubChem CID172622042
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline
SMILESCOS(CCCOc1cccc(N)c1)(OC)OC
InChIInChI=1S/C12H21NO4S/c1-14-18(15-2,16-3)9-5-8-17-12-7-4-6-11(13)10-12/h4,6-7,10H,5,8-9,13H2,1-3H3
InChIKeyDBWSKJZPKRXWIZ-UHFFFAOYSA-N
XLogP2.53
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-methylpropan-2-yl)oxy]propoxy]aniline
CID 43366160
3-[2-(2-methylsulfonylethylsulfonyl)ethoxy]aniline
CID 63658125
3-[2-(4-methoxyphenoxy)ethoxy]aniline
CID 6502498
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-(3-propoxypropoxy)aniline
CID 43247836
3-(5-fluoropentoxy)aniline
CID 66646082
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
CID 6410764
CID 6410764
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline?
The IUPAC name of 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline (CID 172622042) is 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline.
What is the SMILES notation for 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline?
The canonical SMILES for 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline is COS(CCCOc1cccc(N)c1)(OC)OC.
What is the InChIKey of 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline?
The InChIKey is DBWSKJZPKRXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-14-18(15-2,16-3)9-5-8-17-12-7-4-6-11(13)10-12/h4,6-7,10H,5,8-9,13H2,1-3H3.
What are the key properties of 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline?
3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline has a molecular weight of 275.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trimethoxy-λ4-sulfanyl)propoxy]aniline is sourced from PubChem (CID 172622042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).