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

C10H17BrOS — CID 103137436

IUPAC2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane
SMILESCC1CCC(CC2CSCC2Br)O1
InChIInChI=1S/C10H17BrOS/c1-7-2-3-9(12-7)4-8-5-13-6-10(8)11/h7-10H,2-6H2,1H3
InChIKeyVCBUNHQDBGWAPL-UHFFFAOYSA-N
MW265.22 g/mol
LogP3.07
Rot. Bonds2

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

2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane (PubChem CID 103137436) has the molecular formula C10H17BrOS and a molecular weight of 265.22 g/mol. Its IUPAC name is 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane.

Molecular Properties

Compound Name2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane
PubChem CID103137436
Molecular FormulaC10H17BrOS
Molecular Weight265.22 g/mol
Exact Mass264.02
IUPAC Name2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane
SMILESCC1CCC(CC2CSCC2Br)O1
InChIInChI=1S/C10H17BrOS/c1-7-2-3-9(12-7)4-8-5-13-6-10(8)11/h7-10H,2-6H2,1H3
InChIKeyVCBUNHQDBGWAPL-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 53.07
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-[1-(Thiolan-2-yl)ethyl]oxolane
CID 91582838
2-Methyl-5-[1-(thiolan-2-yl)ethyl]oxolane
CID 123400456
(1R)-4-bromo-1-[(2S,3S,5S)-3-methyl-5-tritiooxolan-2-yl]butane-1-thiol
CID 126586509
4-Methyl-2-(3-methylthiolan-2-yl)oxolane
CID 135243838
4-Propan-2-yl-2-[2-(thiolan-3-yl)propyl]oxolane
CID 174287880
3-[1-Bromo-3-(oxolan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 66048423
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane?
The IUPAC name of 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane (CID 103137436) is 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane.
What is the SMILES notation for 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane?
The canonical SMILES for 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane is CC1CCC(CC2CSCC2Br)O1.
What is the InChIKey of 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane?
The InChIKey is VCBUNHQDBGWAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrOS/c1-7-2-3-9(12-7)4-8-5-13-6-10(8)11/h7-10H,2-6H2,1H3.
What are the key properties of 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane?
2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane has a molecular weight of 265.22 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiolan-3-yl)methyl]-5-methyloxolane is sourced from PubChem (CID 103137436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).