3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine

C9H18FNS — CID 81106836

IUPAC3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCC1(CNCCCF)CCCS1
InChIInChI=1S/C9H18FNS/c1-9(4-2-7-12-9)8-11-6-3-5-10/h11H,2-8H2,1H3
InChIKeyULABLGCHMIAIGE-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.22
Rot. Bonds5

About 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine

3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 81106836) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID81106836
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCC1(CNCCCF)CCCS1
InChIInChI=1S/C9H18FNS/c1-9(4-2-7-12-9)8-11-6-3-5-10/h11H,2-8H2,1H3
InChIKeyULABLGCHMIAIGE-UHFFFAOYSA-N
XLogP2.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Pentan-2-yl)-1,3-thiazolidine
CID 218555
2-Methyl-2-(3-methylbutyl)-1,3-thiazolidine
CID 3058780
(2S)-2-[(5,5,5-trifluoro-4-methylpentyl)sulfanylmethyl]pyrrolidine
CID 140997839
2-fluoro-N-(thiolan-2-ylmethyl)ethanamine
CID 80694866
3,3,3-trifluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 80722297
2,2,2-trifluoro-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80722665
2,2-difluoro-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80723122
2-fluoro-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80723595
3-fluoro-N-(thiolan-2-ylmethyl)propan-1-amine
CID 81106470
3-(2-Fluoro-2-methylpropyl)sulfanylpyrrolidine
CID 84656244
3-(3-Fluorobutylsulfanyl)pyrrolidine
CID 84656245
4-(2-Fluoro-2-methylpropyl)sulfanylpiperidine
CID 84663638

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 81106836) is 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine is CC1(CNCCCF)CCCS1.
What is the InChIKey of 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is ULABLGCHMIAIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c1-9(4-2-7-12-9)8-11-6-3-5-10/h11H,2-8H2,1H3.
What are the key properties of 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine?
3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 191.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81106836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).