methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate

C10H18N2O5S2 — CID 79675025

IUPACmethyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C10H18N2O5S2/c1-16-9(13)3-2-6-19(14,15)12-4-5-17-8(7-12)10(11)18/h8H,2-7H2,1H3,(H2,11,18)
InChIKeyQBKVQZGDSNYEPY-UHFFFAOYSA-N
MW310.40 g/mol
LogP-0.74
Rot. Bonds6

About methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate

methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate (PubChem CID 79675025) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
PubChem CID79675025
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C10H18N2O5S2/c1-16-9(13)3-2-6-19(14,15)12-4-5-17-8(7-12)10(11)18/h8H,2-7H2,1H3,(H2,11,18)
InChIKeyQBKVQZGDSNYEPY-UHFFFAOYSA-N
XLogP-0.74
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
CID 79680830
methyl 4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylbutanoate
CID 115315305
methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085
methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
CID 83058661
methyl 4-(3-methylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460356
methyl 4-(4-sulfamoylpiperazin-1-yl)sulfonylbutanoate
CID 61457490
methyl 4-(2-methoxy-2-oxoethyl)sulfonylmorpholine-2-carboxylate
CID 78996026
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 4-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbutanoate
CID 62371167
methyl 4-(3-methylpiperidin-1-yl)sulfonylbutanoate
CID 54952481
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
methyl 4-(azocan-1-ylsulfonyl)butanoate
CID 54952325

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate (CID 79675025) is methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CCOC(C(N)=S)C1.
What is the InChIKey of methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate?
The InChIKey is QBKVQZGDSNYEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S2/c1-16-9(13)3-2-6-19(14,15)12-4-5-17-8(7-12)10(11)18/h8H,2-7H2,1H3,(H2,11,18).
What are the key properties of methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate?
methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate has a molecular weight of 310.40 g/mol, XLogP of -0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate is sourced from PubChem (CID 79675025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).