3-(4-bromobutylsulfanyl)-2-methyloxolane

C9H17BrOS — CID 107746839

IUPAC3-(4-bromobutylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCCBr
InChIInChI=1S/C9H17BrOS/c1-8-9(4-6-11-8)12-7-3-2-5-10/h8-9H,2-7H2,1H3
InChIKeyPTCUKEIOGHBTRC-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.07
Rot. Bonds5

About 3-(4-bromobutylsulfanyl)-2-methyloxolane

3-(4-bromobutylsulfanyl)-2-methyloxolane (PubChem CID 107746839) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-(4-bromobutylsulfanyl)-2-methyloxolane.

Molecular Properties

Compound Name3-(4-bromobutylsulfanyl)-2-methyloxolane
PubChem CID107746839
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name3-(4-bromobutylsulfanyl)-2-methyloxolane
SMILESCC1OCCC1SCCCCBr
InChIInChI=1S/C9H17BrOS/c1-8-9(4-6-11-8)12-7-3-2-5-10/h8-9H,2-7H2,1H3
InChIKeyPTCUKEIOGHBTRC-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 53.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutylsulfanyl)-2-methyloxolane?
The IUPAC name of 3-(4-bromobutylsulfanyl)-2-methyloxolane (CID 107746839) is 3-(4-bromobutylsulfanyl)-2-methyloxolane.
What is the SMILES notation for 3-(4-bromobutylsulfanyl)-2-methyloxolane?
The canonical SMILES for 3-(4-bromobutylsulfanyl)-2-methyloxolane is CC1OCCC1SCCCCBr.
What is the InChIKey of 3-(4-bromobutylsulfanyl)-2-methyloxolane?
The InChIKey is PTCUKEIOGHBTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-8-9(4-6-11-8)12-7-3-2-5-10/h8-9H,2-7H2,1H3.
What are the key properties of 3-(4-bromobutylsulfanyl)-2-methyloxolane?
3-(4-bromobutylsulfanyl)-2-methyloxolane has a molecular weight of 253.20 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutylsulfanyl)-2-methyloxolane is sourced from PubChem (CID 107746839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).