(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate

C8H12NO3S2- — CID 6937490

IUPAC(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate
SMILESC[C@H](SC(=S)N1CCOCC1)C(=O)[O-]
InChIInChI=1S/C8H13NO3S2/c1-6(7(10)11)14-8(13)9-2-4-12-5-3-9/h6H,2-5H2,1H3,(H,10,11)/p-1/t6-/m0/s1
InChIKeyRABIBPKBSIYLFA-LURJTMIESA-M
MW234.32 g/mol
LogP-0.52
Rot. Bonds2

About (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate

(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate (PubChem CID 6937490) has the molecular formula C8H12NO3S2- and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate.

Molecular Properties

Compound Name(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate
PubChem CID6937490
Molecular FormulaC8H12NO3S2-
Molecular Weight234.32 g/mol
Exact Mass234.03
IUPAC Name(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate
SMILESC[C@H](SC(=S)N1CCOCC1)C(=O)[O-]
InChIInChI=1S/C8H13NO3S2/c1-6(7(10)11)14-8(13)9-2-4-12-5-3-9/h6H,2-5H2,1H3,(H,10,11)/p-1/t6-/m0/s1
InChIKeyRABIBPKBSIYLFA-LURJTMIESA-M
XLogP-0.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate
CID 9484307
methyl morpholine-4-carbodithioate
CID 5043631
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
ethane;1-morpholin-4-ylethanethione
CID 142226083
2-amino-3-methyl-1-morpholin-4-ylbutan-1-one
CID 22492154
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
[2-hydroxy-3-(morpholine-4-carbothioylsulfanyl)propyl] morpholine-4-carbodithioate
CID 10738700
methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
CID 3421253
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
CID 177489628
CID 177489628
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate?
The IUPAC name of (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate (CID 6937490) is (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate.
What is the SMILES notation for (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate?
The canonical SMILES for (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate is C[C@H](SC(=S)N1CCOCC1)C(=O)[O-].
What is the InChIKey of (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate?
The InChIKey is RABIBPKBSIYLFA-LURJTMIESA-M. The full InChI is InChI=1S/C8H13NO3S2/c1-6(7(10)11)14-8(13)9-2-4-12-5-3-9/h6H,2-5H2,1H3,(H,10,11)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate?
(2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate has a molecular weight of 234.32 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(morpholine-4-carbothioylsulfanyl)propanoate is sourced from PubChem (CID 6937490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).