1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol

C19H25NOS — CID 176677721

IUPAC1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol
SMILESC=C(N)c1ccc(C(C)=O)cc1.CC.Cc1ccccc1S
InChIInChI=1S/C10H11NO.C7H8S.C2H6/c1-7(11)9-3-5-10(6-4-9)8(2)12;1-6-4-2-3-5-7(6)8;1-2/h3-6H,1,11H2,2H3;2-5,8H,1H3;1-2H3
InChIKeyAVXWYBABOLDLKB-UHFFFAOYSA-N
MW315.48 g/mol
LogP5.13
Rot. Bonds2

About 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol

1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol (PubChem CID 176677721) has the molecular formula C19H25NOS and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol.

Molecular Properties

Compound Name1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol
PubChem CID176677721
Molecular FormulaC19H25NOS
Molecular Weight315.48 g/mol
Exact Mass315.17
IUPAC Name1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol
SMILESC=C(N)c1ccc(C(C)=O)cc1.CC.Cc1ccccc1S
InChIInChI=1S/C10H11NO.C7H8S.C2H6/c1-7(11)9-3-5-10(6-4-9)8(2)12;1-6-4-2-3-5-7(6)8;1-2/h3-6H,1,11H2,2H3;2-5,8H,1H3;1-2H3
InChIKeyAVXWYBABOLDLKB-UHFFFAOYSA-N
XLogP5.13
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylbenzenethiol;pentahydrofluoride
CID 173133348
sodium 1-(3-methyl-4-sulfanylphenyl)ethanone
CID 22351836
2-methylaniline;2-methylprop-2-enoic acid
CID 175783727
ethane;molecular hydrogen;1-phenylethenamine
CID 156816097
2-methylbenzenethiol;N-methylmethanamine
CID 126753655
N'-(4-acetylphenyl)-2-methylbenzenecarboximidamide
CID 102311054
ethane;1-phenylethanone;propan-2-one
CID 91456675
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
2-methylaniline;terephthalic acid
CID 174605990

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol?
The IUPAC name of 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol (CID 176677721) is 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol.
What is the SMILES notation for 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol?
The canonical SMILES for 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol is C=C(N)c1ccc(C(C)=O)cc1.CC.Cc1ccccc1S.
What is the InChIKey of 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol?
The InChIKey is AVXWYBABOLDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C7H8S.C2H6/c1-7(11)9-3-5-10(6-4-9)8(2)12;1-6-4-2-3-5-7(6)8;1-2/h3-6H,1,11H2,2H3;2-5,8H,1H3;1-2H3.
What are the key properties of 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol?
1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol has a molecular weight of 315.48 g/mol, XLogP of 5.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethenyl)phenyl]ethanone;ethane;2-methylbenzenethiol is sourced from PubChem (CID 176677721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).