4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one

C9H17NOS — CID 84324723

IUPAC4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCSCCCC(=O)N1CCCC1
InChIInChI=1S/C9H17NOS/c1-12-8-4-5-9(11)10-6-2-3-7-10/h2-8H2,1H3
InChIKeyZZVZMXINDNBVCB-UHFFFAOYSA-N
MW187.30 g/mol
LogP1.20
Rot. Bonds4

About 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one

4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one (PubChem CID 84324723) has the molecular formula C9H17NOS and a molecular weight of 187.30 g/mol. Its IUPAC name is 4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
PubChem CID84324723
Molecular FormulaC9H17NOS
Molecular Weight187.30 g/mol
Exact Mass187.10
IUPAC Name4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCSCCCC(=O)N1CCCC1
InChIInChI=1S/C9H17NOS/c1-12-8-4-5-9(11)10-6-2-3-7-10/h2-8H2,1H3
InChIKeyZZVZMXINDNBVCB-UHFFFAOYSA-N
XLogP1.20
TPSA45.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity143

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one (CID 84324723) is 4-methylsulfanyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one is CSCCCC(=O)N1CCCC1.
What is the InChIKey of 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one?
The InChIKey is ZZVZMXINDNBVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-12-8-4-5-9(11)10-6-2-3-7-10/h2-8H2,1H3.
What are the key properties of 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one?
4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one has a molecular weight of 187.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 84324723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).