2-(4-bromobutylsulfanylmethyl)oxolane

C9H17BrOS — CID 106493712

IUPAC2-(4-bromobutylsulfanylmethyl)oxolane
SMILESBrCCCCSCC1CCCO1
InChIInChI=1S/C9H17BrOS/c10-5-1-2-7-12-8-9-4-3-6-11-9/h9H,1-8H2
InChIKeyDNQPLXGWQWNFRM-UHFFFAOYSA-N
MW253.20 g/mol
LogP3.07
Rot. Bonds6

About 2-(4-bromobutylsulfanylmethyl)oxolane

2-(4-bromobutylsulfanylmethyl)oxolane (PubChem CID 106493712) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 2-(4-bromobutylsulfanylmethyl)oxolane.

Molecular Properties

Compound Name2-(4-bromobutylsulfanylmethyl)oxolane
PubChem CID106493712
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name2-(4-bromobutylsulfanylmethyl)oxolane
SMILESBrCCCCSCC1CCCO1
InChIInChI=1S/C9H17BrOS/c10-5-1-2-7-12-8-9-4-3-6-11-9/h9H,1-8H2
InChIKeyDNQPLXGWQWNFRM-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

(3S,4S,5R)-2-bromo-4-butoxy-5-(butoxymethyl)-3-fluorothiolane
CID 118120914
2-Bromo-2-[(2-methylpropan-2-yl)oxymethyl]thiolane
CID 69843463
4-(4-Bromobutylsulfanyl)oxane
CID 62995864
4-(5-Bromopentylsulfanyl)oxane
CID 64203774
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
2-[(5-Bromo-3-methylpentyl)sulfanylmethyl]oxolane
CID 106493690
1-Bromo-3-(oxolan-2-ylmethylsulfanyl)propan-2-ol
CID 106493693
2-[(3-Bromo-2-methylpropyl)sulfanylmethyl]oxolane
CID 106493695
2-[2-(Bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
2-(5-Bromopentylsulfanylmethyl)oxolane
CID 106493701
2-[2-(Bromomethyl)butylsulfanylmethyl]oxolane
CID 106493706
2-(9-Bromononylsulfanylmethyl)oxolane
CID 106493709

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutylsulfanylmethyl)oxolane?
The IUPAC name of 2-(4-bromobutylsulfanylmethyl)oxolane (CID 106493712) is 2-(4-bromobutylsulfanylmethyl)oxolane.
What is the SMILES notation for 2-(4-bromobutylsulfanylmethyl)oxolane?
The canonical SMILES for 2-(4-bromobutylsulfanylmethyl)oxolane is BrCCCCSCC1CCCO1.
What is the InChIKey of 2-(4-bromobutylsulfanylmethyl)oxolane?
The InChIKey is DNQPLXGWQWNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c10-5-1-2-7-12-8-9-4-3-6-11-9/h9H,1-8H2.
What are the key properties of 2-(4-bromobutylsulfanylmethyl)oxolane?
2-(4-bromobutylsulfanylmethyl)oxolane has a molecular weight of 253.20 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutylsulfanylmethyl)oxolane is sourced from PubChem (CID 106493712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).