4-(3-methoxy-3-methylbutyl)sulfanylaniline

C12H19NOS — CID 103033979

IUPAC4-(3-methoxy-3-methylbutyl)sulfanylaniline
SMILESCOC(C)(C)CCSc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-12(2,14-3)8-9-15-11-6-4-10(13)5-7-11/h4-7H,8-9,13H2,1-3H3
InChIKeyKMKGYOUQGYXVEH-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.18
Rot. Bonds5

About 4-(3-methoxy-3-methylbutyl)sulfanylaniline

4-(3-methoxy-3-methylbutyl)sulfanylaniline (PubChem CID 103033979) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutyl)sulfanylaniline.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutyl)sulfanylaniline
PubChem CID103033979
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-(3-methoxy-3-methylbutyl)sulfanylaniline
SMILESCOC(C)(C)CCSc1ccc(N)cc1
InChIInChI=1S/C12H19NOS/c1-12(2,14-3)8-9-15-11-6-4-10(13)5-7-11/h4-7H,8-9,13H2,1-3H3
InChIKeyKMKGYOUQGYXVEH-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Methylthio)aniline
CID 66038
4-(Tert-butylsulfanyl)aniline
CID 10910177
4-Ethylsulfanylaniline
CID 437535
Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
4-(2-Methylpropanesulfonyl)aniline
CID 21904786
4-((3-Methoxypropyl)sulfanyl)aniline
CID 51890157
4-Isopropylthioaniline
CID 12505052
4-(Methylmercapto)aniline hydrochloride
CID 12261020
3-(Pentylsulfanyl)aniline
CID 292067
4-(Tert-butylsulfanyl)-3-fluoroaniline
CID 28972804
(4-(Propylthio)phenyl)amine hydrochloride
CID 44784417
4-(Cyclopentylsulfanyl)aniline hydrochloride
CID 71756762

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The IUPAC name of 4-(3-methoxy-3-methylbutyl)sulfanylaniline (CID 103033979) is 4-(3-methoxy-3-methylbutyl)sulfanylaniline.
What is the SMILES notation for 4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The canonical SMILES for 4-(3-methoxy-3-methylbutyl)sulfanylaniline is COC(C)(C)CCSc1ccc(N)cc1.
What is the InChIKey of 4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The InChIKey is KMKGYOUQGYXVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-12(2,14-3)8-9-15-11-6-4-10(13)5-7-11/h4-7H,8-9,13H2,1-3H3.
What are the key properties of 4-(3-methoxy-3-methylbutyl)sulfanylaniline?
4-(3-methoxy-3-methylbutyl)sulfanylaniline has a molecular weight of 225.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutyl)sulfanylaniline is sourced from PubChem (CID 103033979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).