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

C12H18FNOS — CID 103033986

IUPAC3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
SMILESCOC(C)(C)CCSc1ccc(N)cc1F
InChIInChI=1S/C12H18FNOS/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyGXBNKVMSVSNENP-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.32
Rot. Bonds5

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

3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline (PubChem CID 103033986) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
PubChem CID103033986
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
SMILESCOC(C)(C)CCSc1ccc(N)cc1F
InChIInChI=1S/C12H18FNOS/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyGXBNKVMSVSNENP-UHFFFAOYSA-N
XLogP3.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.32
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

3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103034020
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103033979
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
3-fluoro-4-pentylsulfanylaniline
CID 43303727
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
CID 81093940
3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956362
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
1-(4-amino-2-fluorophenyl)sulfanyl-3-methoxypropan-2-ol
CID 63931345
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The IUPAC name of 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline (CID 103033986) is 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline.
What is the SMILES notation for 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The canonical SMILES for 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline is COC(C)(C)CCSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The InChIKey is GXBNKVMSVSNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline has a molecular weight of 243.35 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline is sourced from PubChem (CID 103033986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).