2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane

C9H15ClOS — CID 106493697

IUPAC2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane
SMILESClC/C=C/CSCC1CCCO1
InChIInChI=1S/C9H15ClOS/c10-5-1-2-7-12-8-9-4-3-6-11-9/h1-2,9H,3-8H2/b2-1+
InChIKeyHKDVONVNNJAFDV-OWOJBTEDSA-N
MW206.74 g/mol
LogP2.69
Rot. Bonds5

About 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane

2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane (PubChem CID 106493697) has the molecular formula C9H15ClOS and a molecular weight of 206.74 g/mol. Its IUPAC name is 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane
PubChem CID106493697
Molecular FormulaC9H15ClOS
Molecular Weight206.74 g/mol
Exact Mass206.05
IUPAC Name2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane
SMILESClC/C=C/CSCC1CCCO1
InChIInChI=1S/C9H15ClOS/c10-5-1-2-7-12-8-9-4-3-6-11-9/h1-2,9H,3-8H2/b2-1+
InChIKeyHKDVONVNNJAFDV-OWOJBTEDSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Prop-2-enylsulfanylmethyl)oxolane
CID 3652517
4-(4-Chlorobut-2-enylsulfanyl)oxane
CID 77051228
2-[2-(Chloromethyl)prop-2-enylsulfanylmethyl]oxolane
CID 106493719
3-[2-(Chloromethyl)prop-2-enylsulfanyl]-2-methyloxolane
CID 107746820
3-[(E)-4-chlorobut-2-enyl]sulfanyl-2-methyloxolane
CID 107746821
2-(2-Chloroprop-2-enylsulfanylmethyl)oxolane
CID 131222979
2-[[(E)-3-chloroprop-2-enyl]sulfanylmethyl]oxolane
CID 131248460

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane?
The IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane (CID 106493697) is 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane?
The canonical SMILES for 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane is ClC/C=C/CSCC1CCCO1.
What is the InChIKey of 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane?
The InChIKey is HKDVONVNNJAFDV-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H15ClOS/c10-5-1-2-7-12-8-9-4-3-6-11-9/h1-2,9H,3-8H2/b2-1+.
What are the key properties of 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane?
2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane has a molecular weight of 206.74 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-chlorobut-2-enyl]sulfanylmethyl]oxolane is sourced from PubChem (CID 106493697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).