2-(3-methoxypropylsulfanyl)-4-methylaniline

C11H17NOS — CID 79142732

IUPAC2-(3-methoxypropylsulfanyl)-4-methylaniline
SMILESCOCCCSc1cc(C)ccc1N
InChIInChI=1S/C11H17NOS/c1-9-4-5-10(12)11(8-9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyPOXREZAYXNBSGY-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.71
Rot. Bonds5

About 2-(3-methoxypropylsulfanyl)-4-methylaniline

2-(3-methoxypropylsulfanyl)-4-methylaniline (PubChem CID 79142732) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-4-methylaniline
PubChem CID79142732
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2-(3-methoxypropylsulfanyl)-4-methylaniline
SMILESCOCCCSc1cc(C)ccc1N
InChIInChI=1S/C11H17NOS/c1-9-4-5-10(12)11(8-9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyPOXREZAYXNBSGY-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

4-chloro-2-(3-methoxypropylsulfanyl)aniline
CID 79527904
5-fluoro-2-(3-methoxypropylsulfanyl)aniline
CID 60926666
4-amino-3-(3-methoxypropylsulfanyl)-N-methylbenzamide
CID 63856095
2-(3-ethylsulfonylpropylsulfanyl)-4-methylaniline
CID 79142395
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
4-(2-amino-5-methylphenyl)sulfanyl-N,N-diethylbutanamide
CID 79142397
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 79142889
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547
4-chloro-2-[3-(3,5-dimethylphenoxy)propylsulfanyl]aniline
CID 79525145
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
2-(2,2-difluoroethylsulfanyl)-4-methylaniline
CID 79142218
4-fluoro-2-[2-(4-methylphenoxy)ethylsulfanyl]aniline
CID 79144279

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropylsulfanyl)-4-methylaniline?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-4-methylaniline (CID 79142732) is 2-(3-methoxypropylsulfanyl)-4-methylaniline.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-4-methylaniline?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-4-methylaniline is COCCCSc1cc(C)ccc1N.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-4-methylaniline?
The InChIKey is POXREZAYXNBSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-9-4-5-10(12)11(8-9)14-7-3-6-13-2/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)-4-methylaniline?
2-(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 2-(3-methoxypropylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79142732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).