(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal

C13H12O2S — CID 145351651

IUPAC(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal
SMILESO=C/C(=C/O)c1ccc2c(c1)C(S)=CCC2
InChIInChI=1S/C13H12O2S/c14-7-11(8-15)10-5-4-9-2-1-3-13(16)12(9)6-10/h3-8,14,16H,1-2H2/b11-7-
InChIKeyMQOSUTMMWSXBIA-XFFZJAGNSA-N
MW232.30 g/mol
LogP3.00
Rot. Bonds2

About (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal

(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal (PubChem CID 145351651) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal
PubChem CID145351651
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal
SMILESO=C/C(=C/O)c1ccc2c(c1)C(S)=CCC2
InChIInChI=1S/C13H12O2S/c14-7-11(8-15)10-5-4-9-2-1-3-13(16)12(9)6-10/h3-8,14,16H,1-2H2/b11-7-
InChIKeyMQOSUTMMWSXBIA-XFFZJAGNSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal?
The IUPAC name of (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal (CID 145351651) is (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal is O=C/C(=C/O)c1ccc2c(c1)C(S)=CCC2.
What is the InChIKey of (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal?
The InChIKey is MQOSUTMMWSXBIA-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12O2S/c14-7-11(8-15)10-5-4-9-2-1-3-13(16)12(9)6-10/h3-8,14,16H,1-2H2/b11-7-.
What are the key properties of (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal?
(E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal has a molecular weight of 232.30 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-(8-sulfanyl-5,6-dihydronaphthalen-2-yl)prop-2-enal is sourced from PubChem (CID 145351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).