3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline

C13H21NS — CID 107748804

IUPAC3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
SMILESCC(SC(C)C(C)C)c1cccc(N)c1
InChIInChI=1S/C13H21NS/c1-9(2)10(3)15-11(4)12-6-5-7-13(14)8-12/h5-11H,14H2,1-4H3
InChIKeyDLOJCKPNCZPHHL-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.11
Rot. Bonds4

About 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline

3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline (PubChem CID 107748804) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
PubChem CID107748804
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
SMILESCC(SC(C)C(C)C)c1cccc(N)c1
InChIInChI=1S/C13H21NS/c1-9(2)10(3)15-11(4)12-6-5-7-13(14)8-12/h5-11H,14H2,1-4H3
InChIKeyDLOJCKPNCZPHHL-UHFFFAOYSA-N
XLogP4.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline
CID 107748694
3-(1-pyrimidin-2-ylsulfanylethyl)aniline
CID 61262589
3-(4-methylpentan-2-yl)aniline
CID 15215881
3-(1-benzylsulfanylethyl)aniline
CID 61263874
3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
CID 61261653
3-(1-pyridin-2-ylsulfanylethyl)aniline
CID 61261842
1-(3-aminophenyl)-2-methylbut-3-en-1-ol
CID 142652778
3-(1-phenylethylsulfanyl)aniline
CID 23120267
3-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 118363165
3-[1-(4-methylsulfonylphenyl)sulfanylethyl]aniline
CID 63238126
(3-aminophenyl)-(4-propan-2-ylphenyl)methanol
CID 91678371
(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
CID 131093419

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
The IUPAC name of 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline (CID 107748804) is 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline is CC(SC(C)C(C)C)c1cccc(N)c1.
What is the InChIKey of 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
The InChIKey is DLOJCKPNCZPHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)10(3)15-11(4)12-6-5-7-13(14)8-12/h5-11H,14H2,1-4H3.
What are the key properties of 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline?
3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline has a molecular weight of 223.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutan-2-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 107748804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).