1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole

C9H17NS — CID 135164985

IUPAC1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole
SMILESCC1=C(SC(C)C)CN(C)C1
InChIInChI=1S/C9H17NS/c1-7(2)11-9-6-10(4)5-8(9)3/h7H,5-6H2,1-4H3
InChIKeyKJOYGKTVQHHDME-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.35
Rot. Bonds2

About 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole

1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole (PubChem CID 135164985) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole
PubChem CID135164985
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole
SMILESCC1=C(SC(C)C)CN(C)C1
InChIInChI=1S/C9H17NS/c1-7(2)11-9-6-10(4)5-8(9)3/h7H,5-6H2,1-4H3
InChIKeyKJOYGKTVQHHDME-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.35
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-propan-2-ylsulfanyl-2,5-dihydropyrrole?
The IUPAC name of 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole (CID 135164985) is 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole.
What is the SMILES notation for 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole?
The canonical SMILES for 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole is CC1=C(SC(C)C)CN(C)C1.
What is the InChIKey of 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole?
The InChIKey is KJOYGKTVQHHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-7(2)11-9-6-10(4)5-8(9)3/h7H,5-6H2,1-4H3.
What are the key properties of 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole?
1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole has a molecular weight of 171.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-propan-2-ylsulfanyl-2,5-dihydropyrrole is sourced from PubChem (CID 135164985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).