4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane

C14H25BrOS — CID 65010558

IUPAC4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCCCCC1
InChIInChI=1S/C14H25BrOS/c15-11-14(7-3-1-2-4-8-14)12-17-13-5-9-16-10-6-13/h13H,1-12H2
InChIKeyZTFMIISSGPAJCQ-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.63
Rot. Bonds4

About 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane

4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane (PubChem CID 65010558) has the molecular formula C14H25BrOS and a molecular weight of 321.32 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane
PubChem CID65010558
Molecular FormulaC14H25BrOS
Molecular Weight321.32 g/mol
Exact Mass320.08
IUPAC Name4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane
SMILESBrCC1(CSC2CCOCC2)CCCCCC1
InChIInChI=1S/C14H25BrOS/c15-11-14(7-3-1-2-4-8-14)12-17-13-5-9-16-10-6-13/h13H,1-12H2
InChIKeyZTFMIISSGPAJCQ-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)cyclopentyl]methylsulfanylcyclohexane
CID 65001405
4-(bromomethyl)-4-(cyclopentylsulfanylmethyl)oxane
CID 65004441
2-[1-(oxan-4-ylsulfanylmethyl)cyclopropyl]acetic acid
CID 65442485
1-[[1-(bromomethyl)cyclopropyl]methylsulfanyl]-3-methylcyclohexane
CID 65014003
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 65006542
4-[[1-(bromomethyl)cyclohexyl]oxymethyl]oxane
CID 62382188
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
1-(bromomethyl)-1-(ethylsulfanylmethyl)cyclohexane
CID 65002459
1,1-bis(bromomethyl)cyclobutane
CID 12651155
1,1-bis(bromomethyl)cyclopentane
CID 12651156
N-[[1-(bromomethyl)cyclohexyl]methyl]-N-methyloxolan-3-amine
CID 82747858
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-methylsulfanylpiperidine
CID 114237774

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane?
The IUPAC name of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane (CID 65010558) is 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane.
What is the SMILES notation for 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane?
The canonical SMILES for 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane is BrCC1(CSC2CCOCC2)CCCCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane?
The InChIKey is ZTFMIISSGPAJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrOS/c15-11-14(7-3-1-2-4-8-14)12-17-13-5-9-16-10-6-13/h13H,1-12H2.
What are the key properties of 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane?
4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane 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 4-[[1-(bromomethyl)cycloheptyl]methylsulfanyl]oxane is sourced from PubChem (CID 65010558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).