butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane

C23H29ClOS — CID 142178800

IUPACbutan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane
SMILESC=C(S/C=C(\C)c1ccc(Cl)cc1)c1ccccc1.CC.CCC(C)=O
InChIInChI=1S/C17H15ClS.C4H8O.C2H6/c1-13(15-8-10-17(18)11-9-15)12-19-14(2)16-6-4-3-5-7-16;1-3-4(2)5;1-2/h3-12H,2H2,1H3;3H2,1-2H3;1-2H3/b13-12+;;
InChIKeyZQWOWAXEJAFMAU-HPAIREQNSA-N
MW389.00 g/mol
LogP8.12
Rot. Bonds5

About butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane

butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane (PubChem CID 142178800) has the molecular formula C23H29ClOS and a molecular weight of 389.00 g/mol. Its IUPAC name is butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane.

Molecular Properties

Compound Namebutan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane
PubChem CID142178800
Molecular FormulaC23H29ClOS
Molecular Weight389.00 g/mol
Exact Mass388.16
IUPAC Namebutan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane
SMILESC=C(S/C=C(\C)c1ccc(Cl)cc1)c1ccccc1.CC.CCC(C)=O
InChIInChI=1S/C17H15ClS.C4H8O.C2H6/c1-13(15-8-10-17(18)11-9-15)12-19-14(2)16-6-4-3-5-7-16;1-3-4(2)5;1-2/h3-12H,2H2,1H3;3H2,1-2H3;1-2H3/b13-12+;;
InChIKeyZQWOWAXEJAFMAU-HPAIREQNSA-N
XLogP8.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.00
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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[(E)-but-2-en-2-yl]benzene;ethane;propane
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(4-chlorophenyl)-phenylmethanone dichloride
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1-chloro-4-[(E)-1-phenylbut-1-en-2-yl]benzene
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ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
CID 161480894
1-chloro-4-[(E)-2-phenylbut-1-enyl]benzene
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CID 11817774

Frequently Asked Questions

What is the IUPAC name of butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane?
The IUPAC name of butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane (CID 142178800) is butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane.
What is the SMILES notation for butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane?
The canonical SMILES for butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane is C=C(S/C=C(\C)c1ccc(Cl)cc1)c1ccccc1.CC.CCC(C)=O.
What is the InChIKey of butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane?
The InChIKey is ZQWOWAXEJAFMAU-HPAIREQNSA-N. The full InChI is InChI=1S/C17H15ClS.C4H8O.C2H6/c1-13(15-8-10-17(18)11-9-15)12-19-14(2)16-6-4-3-5-7-16;1-3-4(2)5;1-2/h3-12H,2H2,1H3;3H2,1-2H3;1-2H3/b13-12+;;.
What are the key properties of butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane?
butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane has a molecular weight of 389.00 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1-chloro-4-[(E)-1-(1-phenylethenylsulfanyl)prop-1-en-2-yl]benzene;ethane is sourced from PubChem (CID 142178800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).