1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole

C7H13NS — CID 21345778

IUPAC1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole
SMILESCSC1=C(C)CN(C)C1
InChIInChI=1S/C7H13NS/c1-6-4-8(2)5-7(6)9-3/h4-5H2,1-3H3
InChIKeyKLMJLTNCGGKJEJ-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.57
Rot. Bonds1

About 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole

1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole (PubChem CID 21345778) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole
PubChem CID21345778
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole
SMILESCSC1=C(C)CN(C)C1
InChIInChI=1S/C7H13NS/c1-6-4-8(2)5-7(6)9-3/h4-5H2,1-3H3
InChIKeyKLMJLTNCGGKJEJ-UHFFFAOYSA-N
XLogP1.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole?
The IUPAC name of 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole (CID 21345778) is 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole.
What is the SMILES notation for 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole?
The canonical SMILES for 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole is CSC1=C(C)CN(C)C1.
What is the InChIKey of 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole?
The InChIKey is KLMJLTNCGGKJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-6-4-8(2)5-7(6)9-3/h4-5H2,1-3H3.
What are the key properties of 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole?
1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole has a molecular weight of 143.25 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-methylsulfanyl-2,5-dihydropyrrole is sourced from PubChem (CID 21345778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).