3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane

C10H19BrOS — CID 106456065

IUPAC3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane
SMILESCC(C)COCCC1CSCC1Br
InChIInChI=1S/C10H19BrOS/c1-8(2)5-12-4-3-9-6-13-7-10(9)11/h8-10H,3-7H2,1-2H3
InChIKeyXTSZEPXBRVJBCW-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.18
Rot. Bonds5

About 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane

3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane (PubChem CID 106456065) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane.

Molecular Properties

Compound Name3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane
PubChem CID106456065
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane
SMILESCC(C)COCCC1CSCC1Br
InChIInChI=1S/C10H19BrOS/c1-8(2)5-12-4-3-9-6-13-7-10(9)11/h8-10H,3-7H2,1-2H3
InChIKeyXTSZEPXBRVJBCW-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.18
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

3-Bromo-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolane
CID 83190070
2-Bromo-2-[(2-methylpropan-2-yl)oxymethyl]thiolane
CID 69843463
(3S)-3-(2-tert-butylsulfanylethyl)oxolane
CID 143964770
3-(2-Ethoxyethyl)thiolane
CID 156869195
4-[2-(Bromomethyl)butylsulfanyl]oxane
CID 65000210
1-Bromo-5-(2-methoxyethylsulfanyl)-3-methylpentane
CID 65651574
1-Bromo-5-(3-methoxypropylsulfanyl)-3-methylpentane
CID 65653500
4-(5-Bromo-3-methylpentyl)sulfanyloxane
CID 65654671
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
3-Bromo-4-(3-ethoxypropyl)thiolane
CID 83190536
3-Bromo-4-(2-butoxyethyl)thiolane
CID 83190635
3-Bromo-4-(3-methoxypropyl)thiolane
CID 83190962

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane?
The IUPAC name of 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane (CID 106456065) is 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane.
What is the SMILES notation for 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane?
The canonical SMILES for 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane is CC(C)COCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane?
The InChIKey is XTSZEPXBRVJBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-8(2)5-12-4-3-9-6-13-7-10(9)11/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane?
3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane has a molecular weight of 267.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(2-methylpropoxy)ethyl]thiolane is sourced from PubChem (CID 106456065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).