2-phenylsulfanylethanol;prop-2-enoic acid

C11H14O3S — CID 175060305

IUPAC2-phenylsulfanylethanol;prop-2-enoic acid
SMILESC=CC(=O)O.OCCSc1ccccc1
InChIInChI=1S/C8H10OS.C3H4O2/c9-6-7-10-8-4-2-1-3-5-8;1-2-3(4)5/h1-5,9H,6-7H2;2H,1H2,(H,4,5)
InChIKeyMZGVEEQUKSSLRN-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.03
Rot. Bonds4

About 2-phenylsulfanylethanol;prop-2-enoic acid

2-phenylsulfanylethanol;prop-2-enoic acid (PubChem CID 175060305) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-phenylsulfanylethanol;prop-2-enoic acid.

Molecular Properties

Compound Name2-phenylsulfanylethanol;prop-2-enoic acid
PubChem CID175060305
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-phenylsulfanylethanol;prop-2-enoic acid
SMILESC=CC(=O)O.OCCSc1ccccc1
InChIInChI=1S/C8H10OS.C3H4O2/c9-6-7-10-8-4-2-1-3-5-8;1-2-3(4)5/h1-5,9H,6-7H2;2H,1H2,(H,4,5)
InChIKeyMZGVEEQUKSSLRN-UHFFFAOYSA-N
XLogP2.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;2-phenylsulfanylethanol
CID 71357973
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
phenanthrene;prop-2-enoic acid
CID 88600118
bis[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 139889222
2-[4-[[4-(2-hydroxyethylsulfanyl)phenyl]-diphenylsilyl]phenyl]sulfanylethanol
CID 167438184
3-(2-phenylsulfanylethoxy)prop-2-enoic acid
CID 54131927
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
benzene;phenol;prop-2-enoic acid
CID 174875932
2-[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]sulfanylethanol
CID 2192654

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethanol;prop-2-enoic acid?
The IUPAC name of 2-phenylsulfanylethanol;prop-2-enoic acid (CID 175060305) is 2-phenylsulfanylethanol;prop-2-enoic acid.
What is the SMILES notation for 2-phenylsulfanylethanol;prop-2-enoic acid?
The canonical SMILES for 2-phenylsulfanylethanol;prop-2-enoic acid is C=CC(=O)O.OCCSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylethanol;prop-2-enoic acid?
The InChIKey is MZGVEEQUKSSLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS.C3H4O2/c9-6-7-10-8-4-2-1-3-5-8;1-2-3(4)5/h1-5,9H,6-7H2;2H,1H2,(H,4,5).
What are the key properties of 2-phenylsulfanylethanol;prop-2-enoic acid?
2-phenylsulfanylethanol;prop-2-enoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethanol;prop-2-enoic acid is sourced from PubChem (CID 175060305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).