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

C9H13ClOS — CID 156882012

IUPAC5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
SMILESCC1=C(/C=C(\C)Cl)C(S)CCO1
InChIInChI=1S/C9H13ClOS/c1-6(10)5-8-7(2)11-4-3-9(8)12/h5,9,12H,3-4H2,1-2H3/b6-5+
InChIKeyGMUSKRLLNWZUKU-AATRIKPKSA-N
MW204.72 g/mol
LogP3.12
Rot. Bonds1

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

5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol (PubChem CID 156882012) has the molecular formula C9H13ClOS and a molecular weight of 204.72 g/mol. Its IUPAC name is 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol.

Molecular Properties

Compound Name5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
PubChem CID156882012
Molecular FormulaC9H13ClOS
Molecular Weight204.72 g/mol
Exact Mass204.04
IUPAC Name5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol
SMILESCC1=C(/C=C(\C)Cl)C(S)CCO1
InChIInChI=1S/C9H13ClOS/c1-6(10)5-8-7(2)11-4-3-9(8)12/h5,9,12H,3-4H2,1-2H3/b6-5+
InChIKeyGMUSKRLLNWZUKU-AATRIKPKSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.72
LogP ≤ 53.12
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?
The IUPAC name of 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol (CID 156882012) is 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol.
What is the SMILES notation for 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
The canonical SMILES for 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol is 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?
The InChIKey is GMUSKRLLNWZUKU-AATRIKPKSA-N. The full InChI is InChI=1S/C9H13ClOS/c1-6(10)5-8-7(2)11-4-3-9(8)12/h5,9,12H,3-4H2,1-2H3/b6-5+.
What are the key properties of 5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol?
5-[(E)-2-chloroprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-4-thiol has a molecular weight of 204.72 g/mol, XLogP of 3.12, 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 is sourced from PubChem (CID 156882012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).