3-fluoro-4-pentylsulfanylaniline

C11H16FNS — CID 43303727

IUPAC3-fluoro-4-pentylsulfanylaniline
SMILESCCCCCSc1ccc(N)cc1F
InChIInChI=1S/C11H16FNS/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12/h5-6,8H,2-4,7,13H2,1H3
InChIKeyVBJSAXWULBFHBB-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.69
Rot. Bonds5

About 3-fluoro-4-pentylsulfanylaniline

3-fluoro-4-pentylsulfanylaniline (PubChem CID 43303727) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-fluoro-4-pentylsulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-pentylsulfanylaniline
PubChem CID43303727
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name3-fluoro-4-pentylsulfanylaniline
SMILESCCCCCSc1ccc(N)cc1F
InChIInChI=1S/C11H16FNS/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12/h5-6,8H,2-4,7,13H2,1H3
InChIKeyVBJSAXWULBFHBB-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
3-fluoro-4-(3-methylbutylsulfanyl)aniline
CID 43303733
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
5-amino-2-hexadecylsulfanylbenzenesulfonyl fluoride
CID 154252154
4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
CID 81093940
4-butylsulfanyl-3-chloroaniline
CID 43305432
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
4-fluoro-2-nonylsulfanylaniline
CID 79147730
5-chloro-2-nonylsulfanylaniline
CID 43129563
3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103033986

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-pentylsulfanylaniline?
The IUPAC name of 3-fluoro-4-pentylsulfanylaniline (CID 43303727) is 3-fluoro-4-pentylsulfanylaniline.
What is the SMILES notation for 3-fluoro-4-pentylsulfanylaniline?
The canonical SMILES for 3-fluoro-4-pentylsulfanylaniline is CCCCCSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-pentylsulfanylaniline?
The InChIKey is VBJSAXWULBFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 3-fluoro-4-pentylsulfanylaniline?
3-fluoro-4-pentylsulfanylaniline has a molecular weight of 213.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-pentylsulfanylaniline is sourced from PubChem (CID 43303727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).