3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane

C14H25BrOS — CID 107746831

IUPAC3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCC1(CBr)CCCCCC1
InChIInChI=1S/C14H25BrOS/c1-12-13(6-9-16-12)17-11-14(10-15)7-4-2-3-5-8-14/h12-13H,2-11H2,1H3
InChIKeyUDVKJHMNLPBKBJ-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.63
Rot. Bonds4

About 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane

3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane (PubChem CID 107746831) has the molecular formula C14H25BrOS and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane
PubChem CID107746831
Molecular FormulaC14H25BrOS
Molecular Weight321.32 g/mol
Exact Mass320.08
IUPAC Name3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCC1(CBr)CCCCCC1
InChIInChI=1S/C14H25BrOS/c1-12-13(6-9-16-12)17-11-14(10-15)7-4-2-3-5-8-14/h12-13H,2-11H2,1H3
InChIKeyUDVKJHMNLPBKBJ-UHFFFAOYSA-N
XLogP4.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

1-(Bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cycloheptane
CID 65009876
1-(Bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cycloheptane
CID 65010459
4-[[1-(Bromomethyl)cycloheptyl]methylsulfanyl]oxane
CID 65010558
2-[[1-(Bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
CID 106493704
2-[[2-(Bromomethyl)-2-propylpentyl]sulfanylmethyl]oxolane
CID 106493707
2-[[1-(Bromomethyl)cyclohexyl]methylsulfanylmethyl]oxolane
CID 106493708
2-[[2-(Bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
CID 106493715
2-[[1-(Bromomethyl)cycloheptyl]methylsulfonylmethyl]oxolane
CID 106493734
3-[[1-(Bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane
CID 107746827
3-[2-(Bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane
CID 107746829
3-[2-(Bromomethyl)-2-ethylbutyl]sulfanyl-2-methyloxolane
CID 107746836
3-[[1-(Bromomethyl)cyclopentyl]methylsulfanyl]-2-methyloxolane
CID 107746838

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane?
The IUPAC name of 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane (CID 107746831) is 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane.
What is the SMILES notation for 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane?
The canonical SMILES for 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane is CC1OCCC1SCC1(CBr)CCCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane?
The InChIKey is UDVKJHMNLPBKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrOS/c1-12-13(6-9-16-12)17-11-14(10-15)7-4-2-3-5-8-14/h12-13H,2-11H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane?
3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane has a molecular weight of 321.32 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]-2-methyloxolane is sourced from PubChem (CID 107746831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).