(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine

C17H27NOS — CID 144557829

IUPAC(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@@H]1CCCN1C(=C)C(=C(C)C)/C(=C\C)[S@@](C)=O
InChIInChI=1S/C17H27NOS/c1-8-16(20(7)19)17(13(4)5)14(6)18-11-9-10-15(18)12(2)3/h8,15H,2,6,9-11H2,1,3-5,7H3/b16-8+/t15-,20+/m0/s1
InChIKeyHJQOJPGNLRUREI-QLCAOTHQSA-N
MW293.48 g/mol
LogP4.16
Rot. Bonds5

About (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine

(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine (PubChem CID 144557829) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine
PubChem CID144557829
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC Name(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine
SMILESC=C(C)[C@@H]1CCCN1C(=C)C(=C(C)C)/C(=C\C)[S@@](C)=O
InChIInChI=1S/C17H27NOS/c1-8-16(20(7)19)17(13(4)5)14(6)18-11-9-10-15(18)12(2)3/h8,15H,2,6,9-11H2,1,3-5,7H3/b16-8+/t15-,20+/m0/s1
InChIKeyHJQOJPGNLRUREI-QLCAOTHQSA-N
XLogP4.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-methyl-2-prop-1-en-2-ylpyrrolidine
CID 89224311
1-propan-2-yl-2-prop-1-en-2-ylpyrrolidine
CID 67564463
1-ethenyl-2-prop-1-en-2-ylpyrrolidine
CID 155697098
1-[3-(cyclopentylmethyl)-4-methylpent-1-en-2-yl]-2-prop-1-en-2-ylpyrrolidine
CID 143643676
1-[(2S)-2-acetylpyrrolidin-1-yl]prop-2-en-1-one
CID 176716114
(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 95198717
1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102330307
1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
1-but-2-enoyl-N-methylpyrrolidine-2-carboxamide
CID 78943698
1-[(2S)-1-(4,4-dimethylpent-1-en-2-yl)pyrrolidin-2-yl]ethanone
CID 142882538
N-[1-(1-prop-1-en-2-ylpyrrolidin-2-yl)ethenyl]propan-1-amine
CID 155029232
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine?
The IUPAC name of (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine (CID 144557829) is (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine.
What is the SMILES notation for (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine?
The canonical SMILES for (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine is C=C(C)[C@@H]1CCCN1C(=C)C(=C(C)C)/C(=C\C)[S@@](C)=O.
What is the InChIKey of (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine?
The InChIKey is HJQOJPGNLRUREI-QLCAOTHQSA-N. The full InChI is InChI=1S/C17H27NOS/c1-8-16(20(7)19)17(13(4)5)14(6)18-11-9-10-15(18)12(2)3/h8,15H,2,6,9-11H2,1,3-5,7H3/b16-8+/t15-,20+/m0/s1.
What are the key properties of (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine?
(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine has a molecular weight of 293.48 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine is sourced from PubChem (CID 144557829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).