2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde

C8H12FNS — CID 164922203

IUPAC2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde
SMILESFC1CN2CCCC2(C=S)C1
InChIInChI=1S/C8H12FNS/c9-7-4-8(6-11)2-1-3-10(8)5-7/h6-7H,1-5H2
InChIKeyKFCPRXXUXMNVQW-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.56
Rot. Bonds1

About 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde

2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde (PubChem CID 164922203) has the molecular formula C8H12FNS and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde.

Molecular Properties

Compound Name2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde
PubChem CID164922203
Molecular FormulaC8H12FNS
Molecular Weight173.26 g/mol
Exact Mass173.07
IUPAC Name2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde
SMILESFC1CN2CCCC2(C=S)C1
InChIInChI=1S/C8H12FNS/c9-7-4-8(6-11)2-1-3-10(8)5-7/h6-7H,1-5H2
InChIKeyKFCPRXXUXMNVQW-UHFFFAOYSA-N
XLogP1.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;methane
CID 164903957
(2R,8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
CID 163256465
[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 118109098
[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanamine
CID 118109110
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
O-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]hydroxylamine
CID 176690420
(2R,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164903949
(2R,8S)-2-hydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carbaldehyde
CID 170904654
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029
benzene;[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;fluoromethane
CID 177213305
2-fluoro-8-(1-methoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170771511
benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane
CID 177213011

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde?
The IUPAC name of 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde (CID 164922203) is 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde.
What is the SMILES notation for 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde?
The canonical SMILES for 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde is FC1CN2CCCC2(C=S)C1.
What is the InChIKey of 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde?
The InChIKey is KFCPRXXUXMNVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNS/c9-7-4-8(6-11)2-1-3-10(8)5-7/h6-7H,1-5H2.
What are the key properties of 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde?
2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde has a molecular weight of 173.26 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carbothialdehyde is sourced from PubChem (CID 164922203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).