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

C14H25BrOS — CID 106493704

IUPAC2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
SMILESBrCC1(CSCC2CCCO2)CCCCCC1
InChIInChI=1S/C14H25BrOS/c15-11-14(7-3-1-2-4-8-14)12-17-10-13-6-5-9-16-13/h13H,1-12H2
InChIKeyVYKNCBZZJBRCKY-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.63
Rot. Bonds5

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

2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane (PubChem CID 106493704) has the molecular formula C14H25BrOS and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
PubChem CID106493704
Molecular FormulaC14H25BrOS
Molecular Weight321.32 g/mol
Exact Mass320.08
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
SMILESBrCC1(CSCC2CCCO2)CCCCCC1
InChIInChI=1S/C14H25BrOS/c15-11-14(7-3-1-2-4-8-14)12-17-10-13-6-5-9-16-13/h13H,1-12H2
InChIKeyVYKNCBZZJBRCKY-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 54.63
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)cycloheptyl]methylsulfanyl]oxane
CID 65010558
2-[[2-(Bromomethyl)-2-propylpentyl]sulfanylmethyl]oxolane
CID 106493707
2-[[1-(Bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
CID 106493708
2-[[1-(Bromomethyl)cyclopentyl]methylsulfanylmethyl]oxolane
CID 106493713
2-[[1-(Bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane
CID 106493734
[1-(Oxolan-2-ylmethylsulfanylmethyl)cycloheptyl]methanethiol
CID 106497635
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-[[1-(Bromomethyl)cycloheptyl]methylsulfonyl]-2-methyloxolane
CID 113996390
3-(Bromomethyl)-3-(3-ethylsulfanylpropyl)-2-methyloxolane
CID 114536024

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane (CID 106493704) is 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane is BrCC1(CSCC2CCCO2)CCCCCC1.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane?
The InChIKey is VYKNCBZZJBRCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrOS/c15-11-14(7-3-1-2-4-8-14)12-17-10-13-6-5-9-16-13/h13H,1-12H2.
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane?
2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane has a molecular weight of 321.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane is sourced from PubChem (CID 106493704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).