4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one

C9H17NO2S2 — CID 163674267

IUPAC4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one
SMILESCSC(S)CCC(=O)N1CCOCC1
InChIInChI=1S/C9H17NO2S2/c1-14-9(13)3-2-8(11)10-4-6-12-7-5-10/h9,13H,2-7H2,1H3
InChIKeyJFGSYEXQCZRMRM-UHFFFAOYSA-N
MW235.37 g/mol
LogP1.24
Rot. Bonds4

About 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one

4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one (PubChem CID 163674267) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one.

Molecular Properties

Compound Name4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one
PubChem CID163674267
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one
SMILESCSC(S)CCC(=O)N1CCOCC1
InChIInChI=1S/C9H17NO2S2/c1-14-9(13)3-2-8(11)10-4-6-12-7-5-10/h9,13H,2-7H2,1H3
InChIKeyJFGSYEXQCZRMRM-UHFFFAOYSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one?
The IUPAC name of 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one (CID 163674267) is 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one.
What is the SMILES notation for 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one?
The canonical SMILES for 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one is CSC(S)CCC(=O)N1CCOCC1.
What is the InChIKey of 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one?
The InChIKey is JFGSYEXQCZRMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-14-9(13)3-2-8(11)10-4-6-12-7-5-10/h9,13H,2-7H2,1H3.
What are the key properties of 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one?
4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one has a molecular weight of 235.37 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-morpholin-4-yl-4-sulfanylbutan-1-one is sourced from PubChem (CID 163674267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).