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

C13H23BrOS — CID 107746827

IUPAC3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrOS/c1-11-12(5-8-15-11)16-10-13(9-14)6-3-2-4-7-13/h11-12H,2-10H2,1H3
InChIKeyPGBDZBFNFXPKML-UHFFFAOYSA-N
MW307.30 g/mol
LogP4.24
Rot. Bonds4

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

3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane (PubChem CID 107746827) has the molecular formula C13H23BrOS and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane
PubChem CID107746827
Molecular FormulaC13H23BrOS
Molecular Weight307.30 g/mol
Exact Mass306.07
IUPAC Name3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane
SMILESCC1OCCC1SCC1(CBr)CCCCC1
InChIInChI=1S/C13H23BrOS/c1-11-12(5-8-15-11)16-10-13(9-14)6-3-2-4-7-13/h11-12H,2-10H2,1H3
InChIKeyPGBDZBFNFXPKML-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

1-(Bromomethyl)-1-(3-methoxypropylsulfanylmethyl)cyclohexane
CID 65001756
1-(Bromomethyl)-1-(2-methoxyethylsulfanylmethyl)cyclohexane
CID 65002408
4-[[1-(Bromomethyl)cyclohexyl]methylsulfanyl]oxane
CID 65002513
4-[2-(Bromomethyl)-2-propylpentyl]sulfanyloxane
CID 65005656
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-[[1-(Bromomethyl)cyclopentyl]methylsulfanylmethyl]oxolane
CID 106493713
2-[[2-(Bromomethyl)-2-ethylbutyl]sulfanylmethyl]oxolane
CID 106493715
2-[[1-(Bromomethyl)cyclohexyl]methylsulfonylmethyl]oxolane
CID 106493739
4-(Bromomethyl)-4-[(2-methyloxolan-3-yl)sulfanylmethyl]oxane
CID 107746813
3-[2-(Bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane
CID 107746829

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane?
The IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane (CID 107746827) is 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane?
The canonical SMILES for 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane is CC1OCCC1SCC1(CBr)CCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane?
The InChIKey is PGBDZBFNFXPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrOS/c1-11-12(5-8-15-11)16-10-13(9-14)6-3-2-4-7-13/h11-12H,2-10H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane?
3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane has a molecular weight of 307.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclohexyl]methylsulfanyl]-2-methyloxolane is sourced from PubChem (CID 107746827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).