3-bromo-4-(4-methoxybutyl)thiolane

C9H17BrOS — CID 104649070

IUPAC3-bromo-4-(4-methoxybutyl)thiolane
SMILESCOCCCCC1CSCC1Br
InChIInChI=1S/C9H17BrOS/c1-11-5-3-2-4-8-6-12-7-9(8)10/h8-9H,2-7H2,1H3
InChIKeyHYQDSUGYDXIJSU-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.93
Rot. Bonds5

About 3-bromo-4-(4-methoxybutyl)thiolane

3-bromo-4-(4-methoxybutyl)thiolane (PubChem CID 104649070) has the molecular formula C9H17BrOS and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-bromo-4-(4-methoxybutyl)thiolane.

Molecular Properties

Compound Name3-bromo-4-(4-methoxybutyl)thiolane
PubChem CID104649070
Molecular FormulaC9H17BrOS
Molecular Weight253.20 g/mol
Exact Mass252.02
IUPAC Name3-bromo-4-(4-methoxybutyl)thiolane
SMILESCOCCCCC1CSCC1Br
InChIInChI=1S/C9H17BrOS/c1-11-5-3-2-4-8-6-12-7-9(8)10/h8-9H,2-7H2,1H3
InChIKeyHYQDSUGYDXIJSU-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

2-(3-Methoxypropyl)-3-methylthiolane
CID 91446382
3-(1-Bromo-5-methoxypentan-2-yl)thiolane 1,1-dioxide
CID 66050836
9-(2-Bromoethyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79920772
9-(3-Bromo-4-methylpentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79922654
9-(3-Bromohexyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923037
9-(3-Bromo-2-methylpropyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923301
9-(3-Bromobutyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923666
9-(4-Bromopentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924160
9-(3-Bromopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79924286
9-(3-Bromobutan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 80075730
4-[(4-Bromothiolan-3-yl)methyl]oxane
CID 83190302
3-Bromo-4-(3-ethoxypropyl)thiolane
CID 83190536

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methoxybutyl)thiolane?
The IUPAC name of 3-bromo-4-(4-methoxybutyl)thiolane (CID 104649070) is 3-bromo-4-(4-methoxybutyl)thiolane.
What is the SMILES notation for 3-bromo-4-(4-methoxybutyl)thiolane?
The canonical SMILES for 3-bromo-4-(4-methoxybutyl)thiolane is COCCCCC1CSCC1Br.
What is the InChIKey of 3-bromo-4-(4-methoxybutyl)thiolane?
The InChIKey is HYQDSUGYDXIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrOS/c1-11-5-3-2-4-8-6-12-7-9(8)10/h8-9H,2-7H2,1H3.
What are the key properties of 3-bromo-4-(4-methoxybutyl)thiolane?
3-bromo-4-(4-methoxybutyl)thiolane has a molecular weight of 253.20 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methoxybutyl)thiolane is sourced from PubChem (CID 104649070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).