4-heptan-4-ylsulfinylheptane

C14H30OS — CID 90471360

IUPAC4-heptan-4-ylsulfinylheptane
SMILESCCCC(CCC)S(=O)C(CCC)CCC
InChIInChI=1S/C14H30OS/c1-5-9-13(10-6-2)16(15)14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3
InChIKeyCANYULAZSFXXKT-UHFFFAOYSA-N
MW246.46 g/mol
LogP4.67
Rot. Bonds10

About 4-heptan-4-ylsulfinylheptane

4-heptan-4-ylsulfinylheptane (PubChem CID 90471360) has the molecular formula C14H30OS and a molecular weight of 246.46 g/mol. Its IUPAC name is 4-heptan-4-ylsulfinylheptane.

Molecular Properties

Compound Name4-heptan-4-ylsulfinylheptane
PubChem CID90471360
Molecular FormulaC14H30OS
Molecular Weight246.46 g/mol
Exact Mass246.20
IUPAC Name4-heptan-4-ylsulfinylheptane
SMILESCCCC(CCC)S(=O)C(CCC)CCC
InChIInChI=1S/C14H30OS/c1-5-9-13(10-6-2)16(15)14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3
InChIKeyCANYULAZSFXXKT-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-heptan-4-ylsulfinylheptane?
The IUPAC name of 4-heptan-4-ylsulfinylheptane (CID 90471360) is 4-heptan-4-ylsulfinylheptane.
What is the SMILES notation for 4-heptan-4-ylsulfinylheptane?
The canonical SMILES for 4-heptan-4-ylsulfinylheptane is CCCC(CCC)S(=O)C(CCC)CCC.
What is the InChIKey of 4-heptan-4-ylsulfinylheptane?
The InChIKey is CANYULAZSFXXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS/c1-5-9-13(10-6-2)16(15)14(11-7-3)12-8-4/h13-14H,5-12H2,1-4H3.
What are the key properties of 4-heptan-4-ylsulfinylheptane?
4-heptan-4-ylsulfinylheptane has a molecular weight of 246.46 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-4-ylsulfinylheptane is sourced from PubChem (CID 90471360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).