3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane

C14H27BrOS — CID 107746829

IUPAC3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane
SMILESCCCC(CBr)(CCC)CSC1CCOC1C
InChIInChI=1S/C14H27BrOS/c1-4-7-14(10-15,8-5-2)11-17-13-6-9-16-12(13)3/h12-13H,4-11H2,1-3H3
InChIKeySZIKIMNSVGOKQK-UHFFFAOYSA-N
MW323.34 g/mol
LogP4.88
Rot. Bonds8

About 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane

3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane (PubChem CID 107746829) has the molecular formula C14H27BrOS and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane
PubChem CID107746829
Molecular FormulaC14H27BrOS
Molecular Weight323.34 g/mol
Exact Mass322.10
IUPAC Name3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane
SMILESCCCC(CBr)(CCC)CSC1CCOC1C
InChIInChI=1S/C14H27BrOS/c1-4-7-14(10-15,8-5-2)11-17-13-6-9-16-12(13)3/h12-13H,4-11H2,1-3H3
InChIKeySZIKIMNSVGOKQK-UHFFFAOYSA-N
XLogP4.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 54.88
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

(2R)-2-ethyl-5-ethylsulfanyl-3,3-dimethyloxolane
CID 89397464
4-(Bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane
CID 65005019
4-[2-(Bromomethyl)-2-propylpentyl]sulfanyloxane
CID 65005656
4-(Bromomethyl)-4-(2-methoxyethylsulfanylmethyl)heptane
CID 65006340
3-Bromo-4-(2-propan-2-yloxyethyl)thiolane
CID 83190188
3-Bromo-4-(2-methoxypropyl)thiolane
CID 104169038
2-[[1-(Bromomethyl)cyclobutyl]methylsulfanylmethyl]oxolane
CID 106493688
4-(Bromomethyl)-4-(oxolan-2-ylmethylsulfanylmethyl)oxane
CID 106493689
2-[(5-Bromo-3-methylpentyl)sulfanylmethyl]oxolane
CID 106493690
2-[2-(Bromomethyl)pentylsulfanylmethyl]oxolane
CID 106493696
2-[[2-(Bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]oxolane
CID 106493702
2-[[1-(Bromomethyl)cycloheptyl]methylsulfanylmethyl]oxolane
CID 106493704

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane?
The IUPAC name of 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane (CID 107746829) is 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane.
What is the SMILES notation for 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane?
The canonical SMILES for 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane is CCCC(CBr)(CCC)CSC1CCOC1C.
What is the InChIKey of 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane?
The InChIKey is SZIKIMNSVGOKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrOS/c1-4-7-14(10-15,8-5-2)11-17-13-6-9-16-12(13)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane?
3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane has a molecular weight of 323.34 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-propylpentyl]sulfanyl-2-methyloxolane is sourced from PubChem (CID 107746829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).