3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane

C9H15ClOS — CID 107746821

IUPAC3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane
SMILESCC1OCCC1SC/C=C/CCl
InChIInChI=1S/C9H15ClOS/c1-8-9(4-6-11-8)12-7-3-2-5-10/h2-3,8-9H,4-7H2,1H3/b3-2+
InChIKeyRVJUGURECXOFRX-NSCUHMNNSA-N
MW206.74 g/mol
LogP2.69
Rot. Bonds4

About 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane

3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane (PubChem CID 107746821) has the molecular formula C9H15ClOS and a molecular weight of 206.74 g/mol. Its IUPAC name is 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane.

Molecular Properties

Compound Name3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane
PubChem CID107746821
Molecular FormulaC9H15ClOS
Molecular Weight206.74 g/mol
Exact Mass206.05
IUPAC Name3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane
SMILESCC1OCCC1SC/C=C/CCl
InChIInChI=1S/C9H15ClOS/c1-8-9(4-6-11-8)12-7-3-2-5-10/h2-3,8-9H,4-7H2,1H3/b3-2+
InChIKeyRVJUGURECXOFRX-NSCUHMNNSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane?
The IUPAC name of 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane (CID 107746821) is 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane.
What is the SMILES notation for 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane?
The canonical SMILES for 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane is CC1OCCC1SC/C=C/CCl.
What is the InChIKey of 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane?
The InChIKey is RVJUGURECXOFRX-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H15ClOS/c1-8-9(4-6-11-8)12-7-3-2-5-10/h2-3,8-9H,4-7H2,1H3/b3-2+.
What are the key properties of 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane?
3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane has a molecular weight of 206.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane is sourced from PubChem (CID 107746821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).