2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid

C8H15FN2O2S — CID 176952997

IUPAC2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CC([C@@H](F)S)CN1
InChIInChI=1S/C8H15FN2O2S/c9-7(14)5-3-6(11-4-5)1-2-10-8(12)13/h5-7,10-11,14H,1-4H2,(H,12,13)/t5?,6?,7-/m0/s1
InChIKeySNYYWUKYIZBVAV-AHXFUIDQSA-N
MW222.28 g/mol
LogP0.85
Rot. Bonds4

About 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid

2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid (PubChem CID 176952997) has the molecular formula C8H15FN2O2S and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid
PubChem CID176952997
Molecular FormulaC8H15FN2O2S
Molecular Weight222.28 g/mol
Exact Mass222.08
IUPAC Name2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid
SMILESO=C(O)NCCC1CC([C@@H](F)S)CN1
InChIInChI=1S/C8H15FN2O2S/c9-7(14)5-3-6(11-4-5)1-2-10-8(12)13/h5-7,10-11,14H,1-4H2,(H,12,13)/t5?,6?,7-/m0/s1
InChIKeySNYYWUKYIZBVAV-AHXFUIDQSA-N
XLogP0.85
TPSA61.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid (CID 176952997) is 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid is O=C(O)NCCC1CC([C@@H](F)S)CN1.
What is the InChIKey of 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid?
The InChIKey is SNYYWUKYIZBVAV-AHXFUIDQSA-N. The full InChI is InChI=1S/C8H15FN2O2S/c9-7(14)5-3-6(11-4-5)1-2-10-8(12)13/h5-7,10-11,14H,1-4H2,(H,12,13)/t5?,6?,7-/m0/s1.
What are the key properties of 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid?
2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid has a molecular weight of 222.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-fluoro(sulfanyl)methyl]pyrrolidin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 176952997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).