[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone

C16H21NOS — CID 145439896

IUPAC[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESC/C=C(/C)N1CCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C16H21NOS/c1-4-12(2)17-10-9-14(11-17)16(18)13-5-7-15(19-3)8-6-13/h4-8,14H,9-11H2,1-3H3/b12-4-
InChIKeyURTLXXFPNFWEFU-QCDXTXTGSA-N
MW275.42 g/mol
LogP3.84
Rot. Bonds4

About [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone

[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 145439896) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID145439896
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESC/C=C(/C)N1CCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C16H21NOS/c1-4-12(2)17-10-9-14(11-17)16(18)13-5-7-15(19-3)8-6-13/h4-8,14H,9-11H2,1-3H3/b12-4-
InChIKeyURTLXXFPNFWEFU-QCDXTXTGSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pentyl 3-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439842
(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 79205656
(4-methylsulfanylphenyl)-[1-(4-morpholin-4-ylbenzoyl)piperidin-3-yl]methanone
CID 45219229
1-[4-[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 42113808
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
[4-(methylamino)cyclohexyl]-(4-methylsulfanylphenyl)methanone
CID 116917614
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 80678075
N-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylbenzoyl)piperidine-1-carboxamide
CID 45190370
[(3R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42567720
(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 55956973
N-methyl-2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 95551255
[1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 24793132

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 145439896) is [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone is C/C=C(/C)N1CCC(C(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is URTLXXFPNFWEFU-QCDXTXTGSA-N. The full InChI is InChI=1S/C16H21NOS/c1-4-12(2)17-10-9-14(11-17)16(18)13-5-7-15(19-3)8-6-13/h4-8,14H,9-11H2,1-3H3/b12-4-.
What are the key properties of [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 275.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-but-2-en-2-yl]pyrrolidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 145439896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).