4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane

C13H27BrOS — CID 65005019

IUPAC4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane
SMILESCCCC(CBr)(CCC)CSCCCOC
InChIInChI=1S/C13H27BrOS/c1-4-7-13(11-14,8-5-2)12-16-10-6-9-15-3/h4-12H2,1-3H3
InChIKeyALRDSWIZVBPJRH-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.74
Rot. Bonds11

About 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane

4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane (PubChem CID 65005019) has the molecular formula C13H27BrOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane
PubChem CID65005019
Molecular FormulaC13H27BrOS
Molecular Weight311.33 g/mol
Exact Mass310.10
IUPAC Name4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane
SMILESCCCC(CBr)(CCC)CSCCCOC
InChIInChI=1S/C13H27BrOS/c1-4-7-13(11-14,8-5-2)12-16-10-6-9-15-3/h4-12H2,1-3H3
InChIKeyALRDSWIZVBPJRH-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane (CID 65005019) is 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane is CCCC(CBr)(CCC)CSCCCOC.
What is the InChIKey of 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane?
The InChIKey is ALRDSWIZVBPJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrOS/c1-4-7-13(11-14,8-5-2)12-16-10-6-9-15-3/h4-12H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane?
4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane has a molecular weight of 311.33 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(3-methoxypropylsulfanylmethyl)heptane is sourced from PubChem (CID 65005019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).