[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate

C9H16N2O2S — CID 6339332

IUPAC[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SC[C@H]1C[C@H](CCC)C(=O)O1
InChIInChI=1S/C9H16N2O2S/c1-2-3-6-4-7(13-8(6)12)5-14-9(10)11/h6-7H,2-5H2,1H3,(H3,10,11)/t6-,7+/m0/s1
InChIKeyMRFBWCJMRGMVNO-NKWVEPMBSA-N
MW216.31 g/mol
LogP1.34
Rot. Bonds4

About [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate

[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate (PubChem CID 6339332) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
PubChem CID6339332
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SC[C@H]1C[C@H](CCC)C(=O)O1
InChIInChI=1S/C9H16N2O2S/c1-2-3-6-4-7(13-8(6)12)5-14-9(10)11/h6-7H,2-5H2,1H3,(H3,10,11)/t6-,7+/m0/s1
InChIKeyMRFBWCJMRGMVNO-NKWVEPMBSA-N
XLogP1.34
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
ethyl (3R,5R)-5-(carbamimidoylsulfanylmethyl)-3-ethyl-2-oxooxolane-3-carboxylate
CID 6339316
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
(3R,5S)-5-[(1S)-1-hydroxyethyl]-3-propyloxolan-2-one
CID 124879599
(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride
CID 67905932
5-hydroxy-3-undecyloxolan-2-one
CID 10199009
5-(4-hydroxybutyl)-3-(sulfanylmethyl)oxolan-2-one
CID 139617153
(3S)-3-amino-5-butyloxolan-2-one
CID 23562305
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
5-methyl-3-nonyloxolan-2-one
CID 143081065
3-ethyl-5-(2-methoxyethyl)oxolan-2-one
CID 91406082
[(Z)-1-[(2S,4S)-5-oxo-4-pentyloxolan-2-yl]ethylideneamino]urea
CID 7336108

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate?
The IUPAC name of [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate (CID 6339332) is [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate.
What is the SMILES notation for [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate?
The canonical SMILES for [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate is [H]/N=C(\N)SC[C@H]1C[C@H](CCC)C(=O)O1.
What is the InChIKey of [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate?
The InChIKey is MRFBWCJMRGMVNO-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-3-6-4-7(13-8(6)12)5-14-9(10)11/h6-7H,2-5H2,1H3,(H3,10,11)/t6-,7+/m0/s1.
What are the key properties of [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate?
[(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate has a molecular weight of 216.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-oxo-4-propyloxolan-2-yl]methyl carbamimidothioate is sourced from PubChem (CID 6339332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).