(3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one

C11H21NOS — CID 164674982

IUPAC(3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCCCS[C@@H](C)CC(=O)N1CCCC1
InChIInChI=1S/C11H21NOS/c1-3-8-14-10(2)9-11(13)12-6-4-5-7-12/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyUHHLELVUTRSQTN-JTQLQIEISA-N
MW215.36 g/mol
LogP2.53
Rot. Bonds5

About (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one

(3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 164674982) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID164674982
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name(3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one
SMILESCCCS[C@@H](C)CC(=O)N1CCCC1
InChIInChI=1S/C11H21NOS/c1-3-8-14-10(2)9-11(13)12-6-4-5-7-12/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyUHHLELVUTRSQTN-JTQLQIEISA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-(Decylthio)ethyl)-2-pyrrolidinone
CID 124240
Dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride
CID 45266268
1-[4-(Thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidin-2-one chloride
CID 45266269
S-(1-Methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
CID 3056964
3-(3-Oxo-3-pyrrolidinylpropylthio)-1-pyrrolidinylpropan-1-one
CID 2167108
3-(Methylsulfanyl)-1-(pyrrolidin-1-yl)propan-1-one
CID 60635073
Pyrrolidin-1-yl-(tetrahydro-thiophen-2-yl)-methanone
CID 44364227
3-(2-Oxopyrrolidin-1-yl)propyl thiocyanate
CID 44384959
4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 84324723
3-(Methylsulfanyl)-1-(1,3-thiazolidin-3-yl)propan-1-one
CID 131204503
1-(2,5-Dimethylpyrrolidin-1-yl)-3-(methylsulfanyl)propan-1-one
CID 145867154
2-Cyclohexylsulfanyl-1-pyrrolidin-1-ylethanone
CID 2402560

Frequently Asked Questions

What is the IUPAC name of (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one (CID 164674982) is (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one is CCCS[C@@H](C)CC(=O)N1CCCC1.
What is the InChIKey of (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is UHHLELVUTRSQTN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NOS/c1-3-8-14-10(2)9-11(13)12-6-4-5-7-12/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one?
(3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 215.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-propylsulfanyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 164674982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).