2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane

C13H23BrOS — CID 106493708

IUPAC2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
SMILESBrCC1(CSCC2CCCO2)CCCCC1
InChIInChI=1S/C13H23BrOS/c14-10-13(6-2-1-3-7-13)11-16-9-12-5-4-8-15-12/h12H,1-11H2
InChIKeyBDMDLHVRWJUBRL-UHFFFAOYSA-N
MW307.30 g/mol
LogP4.24
Rot. Bonds5

About 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane

2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane (PubChem CID 106493708) has the molecular formula C13H23BrOS and a molecular weight of 307.30 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
PubChem CID106493708
Molecular FormulaC13H23BrOS
Molecular Weight307.30 g/mol
Exact Mass306.07
IUPAC Name2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
SMILESBrCC1(CSCC2CCCO2)CCCCC1
InChIInChI=1S/C13H23BrOS/c14-10-13(6-2-1-3-7-13)11-16-9-12-5-4-8-15-12/h12H,1-11H2
InChIKeyBDMDLHVRWJUBRL-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 54.24
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

4-[[1-(Bromomethyl)cyclohexyl]methylsulfanyl]oxane
CID 65002513
4-(Bromomethyl)-4-(oxolan-2-ylmethylsulfanylmethyl)oxane
CID 106493689
2-[[1-(Bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
CID 106493704
2-[[2-(Bromomethyl)-2-propylpentyl]sulfanylmethyl]oxolane
CID 106493707
2-[[1-(Bromomethyl)cyclopentyl]methylsulfanylmethyl]oxolane
CID 106493713
2-[[2-(Bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
CID 106493715
2-[[1-(Bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
CID 106493739
[1-(Oxolan-2-ylmethylsulfanylmethyl)cyclohexyl]methanethiol
CID 106497634
3-[[1-(Bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane
CID 107746827
3-[2-(Bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane
CID 107746829
3-[[1-(Bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane
CID 107746831
3-[2-(Bromomethyl)-2-ethylbutyl]sulfanyl-2-methyloxolane
CID 107746836

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane?
The IUPAC name of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane (CID 106493708) is 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane?
The canonical SMILES for 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane is BrCC1(CSCC2CCCO2)CCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane?
The InChIKey is BDMDLHVRWJUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrOS/c14-10-13(6-2-1-3-7-13)11-16-9-12-5-4-8-15-12/h12H,1-11H2.
What are the key properties of 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane?
2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane has a molecular weight of 307.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane is sourced from PubChem (CID 106493708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).