S-pyrrolidin-3-yl propanethioate

C7H13NOS — CID 175253290

IUPACS-pyrrolidin-3-yl propanethioate
SMILESCCC(=O)SC1CCNC1
InChIInChI=1S/C7H13NOS/c1-2-7(9)10-6-3-4-8-5-6/h6,8H,2-5H2,1H3
InChIKeyQRRCOFXZEGYNJV-UHFFFAOYSA-N
MW159.25 g/mol
LogP1.02
Rot. Bonds2

About S-pyrrolidin-3-yl propanethioate

S-pyrrolidin-3-yl propanethioate (PubChem CID 175253290) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is S-pyrrolidin-3-yl propanethioate.

Molecular Properties

Compound NameS-pyrrolidin-3-yl propanethioate
PubChem CID175253290
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC NameS-pyrrolidin-3-yl propanethioate
SMILESCCC(=O)SC1CCNC1
InChIInChI=1S/C7H13NOS/c1-2-7(9)10-6-3-4-8-5-6/h6,8H,2-5H2,1H3
InChIKeyQRRCOFXZEGYNJV-UHFFFAOYSA-N
XLogP1.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethylsulfanylpyrrolidine
CID 143798471
S-(1-methylpiperidin-4-yl) propanethioate
CID 71661000
methyl 2-pyrrolidin-3-ylsulfanylacetate
CID 62327248
(3R)-3-propylsulfanylpyrrolidine
CID 89159387
(3R)-3-methylsulfanylpyrrolidine
CID 94401655
3-pyrrolidin-3-ylsulfanylpropan-1-ol
CID 66127251
N-pyrrolidin-3-ylpropanamide
CID 18337238
N-methyl-N-pyrrolidin-3-ylpropanamide
CID 60807525
pyrrolidin-3-yl propanoate
CID 53409832
1-pyrrolidin-1-yl-2-pyrrolidin-3-ylsulfanylethanone
CID 71777928
3-(2-methylbutylsulfanyl)pyrrolidine
CID 107754752
1-piperidin-4-ylsulfanylpropan-2-one
CID 19936634

Frequently Asked Questions

What is the IUPAC name of S-pyrrolidin-3-yl propanethioate?
The IUPAC name of S-pyrrolidin-3-yl propanethioate (CID 175253290) is S-pyrrolidin-3-yl propanethioate.
What is the SMILES notation for S-pyrrolidin-3-yl propanethioate?
The canonical SMILES for S-pyrrolidin-3-yl propanethioate is CCC(=O)SC1CCNC1.
What is the InChIKey of S-pyrrolidin-3-yl propanethioate?
The InChIKey is QRRCOFXZEGYNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-2-7(9)10-6-3-4-8-5-6/h6,8H,2-5H2,1H3.
What are the key properties of S-pyrrolidin-3-yl propanethioate?
S-pyrrolidin-3-yl propanethioate has a molecular weight of 159.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyrrolidin-3-yl propanethioate is sourced from PubChem (CID 175253290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).