5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane

C11H19ClOS — CID 156882011

IUPAC5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane
SMILESCC.CC1=C(/C=C(\C)Cl)C(S)CCO1
InChIInChI=1S/C9H13ClOS.C2H6/c1-6(10)5-8-7(2)11-4-3-9(8)12;1-2/h5,9,12H,3-4H2,1-2H3;1-2H3/b6-5+;
InChIKeyDOUNMBCDNISYBV-IPZCTEOASA-N
MW234.79 g/mol
LogP4.15
Rot. Bonds1

About 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane

5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane (PubChem CID 156882011) has the molecular formula C11H19ClOS and a molecular weight of 234.79 g/mol. Its IUPAC name is 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane.

Molecular Properties

Compound Name5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane
PubChem CID156882011
Molecular FormulaC11H19ClOS
Molecular Weight234.79 g/mol
Exact Mass234.08
IUPAC Name5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane
SMILESCC.CC1=C(/C=C(\C)Cl)C(S)CCO1
InChIInChI=1S/C9H13ClOS.C2H6/c1-6(10)5-8-7(2)11-4-3-9(8)12;1-2/h5,9,12H,3-4H2,1-2H3;1-2H3/b6-5+;
InChIKeyDOUNMBCDNISYBV-IPZCTEOASA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane?
The IUPAC name of 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane (CID 156882011) is 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane.
What is the SMILES notation for 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane?
The canonical SMILES for 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane is CC.CC1=C(/C=C(\C)Cl)C(S)CCO1.
What is the InChIKey of 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane?
The InChIKey is DOUNMBCDNISYBV-IPZCTEOASA-N. The full InChI is InChI=1S/C9H13ClOS.C2H6/c1-6(10)5-8-7(2)11-4-3-9(8)12;1-2/h5,9,12H,3-4H2,1-2H3;1-2H3/b6-5+;.
What are the key properties of 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane?
5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane has a molecular weight of 234.79 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol;ethane is sourced from PubChem (CID 156882011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).