5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane

C11H19BrOS — CID 116523377

IUPAC5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC2CSCC2Br)O1
InChIInChI=1S/C11H19BrOS/c1-11(2)4-3-9(13-11)5-8-6-14-7-10(8)12/h8-10H,3-7H2,1-2H3
InChIKeyRFYBYHRWEHNWIV-UHFFFAOYSA-N
MW279.24 g/mol
LogP3.46
Rot. Bonds2

About 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane

5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane (PubChem CID 116523377) has the molecular formula C11H19BrOS and a molecular weight of 279.24 g/mol. Its IUPAC name is 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane
PubChem CID116523377
Molecular FormulaC11H19BrOS
Molecular Weight279.24 g/mol
Exact Mass278.03
IUPAC Name5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC2CSCC2Br)O1
InChIInChI=1S/C11H19BrOS/c1-11(2)4-3-9(13-11)5-8-6-14-7-10(8)12/h8-10H,3-7H2,1-2H3
InChIKeyRFYBYHRWEHNWIV-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-(thiolan-2-ylmethyl)oxolane
CID 91383582
2-Methyl-5-[1-(thiolan-2-yl)ethyl]oxolane
CID 123400456
4-Methyl-2-(3-methylthiolan-2-yl)oxolane
CID 135243838
4-Propan-2-yl-2-[2-(thiolan-3-yl)propyl]oxolane
CID 174287880
9-(2-Bromocyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79919795
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-(4-Bromo-2-methylpentan-2-yl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923178
9-(3-Bromopropyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923294
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-(3-Bromo-4,4-dimethylpentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 79923800

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane (CID 116523377) is 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane is CC1(C)CCC(CC2CSCC2Br)O1.
What is the InChIKey of 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane?
The InChIKey is RFYBYHRWEHNWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrOS/c1-11(2)4-3-9(13-11)5-8-6-14-7-10(8)12/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane?
5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane has a molecular weight of 279.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromothiolan-3-yl)methyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116523377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).