(Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane

C22H32O3S — CID 143324852

IUPAC(Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane
SMILESC/C=C\C.CC(=O)CCC(=O)OC1Cc2ccccc2C1.CC1CSC1
InChIInChI=1S/C14H16O3.C4H8S.C4H8/c1-10(15)6-7-14(16)17-13-8-11-4-2-3-5-12(11)9-13;1-4-2-5-3-4;1-3-4-2/h2-5,13H,6-9H2,1H3;4H,2-3H2,1H3;3-4H,1-2H3/b;;4-3-
InChIKeyRJPOWGBWGZJZRX-PWIAZYAQSA-N
MW376.56 g/mol
LogP5.02
Rot. Bonds4

About (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane

(Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane (PubChem CID 143324852) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane.

Molecular Properties

Compound Name(Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane
PubChem CID143324852
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name(Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane
SMILESC/C=C\C.CC(=O)CCC(=O)OC1Cc2ccccc2C1.CC1CSC1
InChIInChI=1S/C14H16O3.C4H8S.C4H8/c1-10(15)6-7-14(16)17-13-8-11-4-2-3-5-12(11)9-13;1-4-2-5-3-4;1-3-4-2/h2-5,13H,6-9H2,1H3;4H,2-3H2,1H3;3-4H,1-2H3/b;;4-3-
InChIKeyRJPOWGBWGZJZRX-PWIAZYAQSA-N
XLogP5.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1H-inden-2-yloxy)pent-3-en-2-one
CID 145479052
2,3-dihydro-1H-inden-2-yl (E)-2-ethylbut-2-enoate
CID 174350360
2-(2,3-dihydro-1H-inden-2-yloxy)-2-oxoethanesulfonic acid
CID 121308546
[(8Z)-6-acetyloxy-5,6,7,10,11,12-hexahydrobenzo[10]annulen-11-yl] acetate
CID 11449504
2,3-dihydro-1H-inden-2-yl prop-2-enoate;rhodium
CID 163826036
[(2R,4S,5S)-2-hydroxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 69087163
4-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)butan-2-one
CID 79429274
acetyl(2,3-dihydro-1H-inden-2-yloxy)phosphinic acid
CID 118298805
[(1R,2R)-2-bromo-2,3-dihydro-1H-inden-1-yl] butanoate
CID 139754475
(4-hydroxy-2,3-dihydro-1H-inden-2-yl) acetate
CID 19782175
2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
CID 21259489
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
CID 91705018

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane?
The IUPAC name of (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane (CID 143324852) is (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane.
What is the SMILES notation for (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane?
The canonical SMILES for (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane is C/C=C\C.CC(=O)CCC(=O)OC1Cc2ccccc2C1.CC1CSC1.
What is the InChIKey of (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane?
The InChIKey is RJPOWGBWGZJZRX-PWIAZYAQSA-N. The full InChI is InChI=1S/C14H16O3.C4H8S.C4H8/c1-10(15)6-7-14(16)17-13-8-11-4-2-3-5-12(11)9-13;1-4-2-5-3-4;1-3-4-2/h2-5,13H,6-9H2,1H3;4H,2-3H2,1H3;3-4H,1-2H3/b;;4-3-.
What are the key properties of (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane?
(Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane has a molecular weight of 376.56 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;2,3-dihydro-1H-inden-2-yl 4-oxopentanoate;3-methylthietane is sourced from PubChem (CID 143324852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).