3-(methylsulfinylmethyl)heptane

C9H20OS — CID 18714652

IUPAC3-(methylsulfinylmethyl)heptane
SMILESCCCCC(CC)CS(C)=O
InChIInChI=1S/C9H20OS/c1-4-6-7-9(5-2)8-11(3)10/h9H,4-8H2,1-3H3
InChIKeyYQEGBZHWLBNCQV-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.58
Rot. Bonds6

About 3-(methylsulfinylmethyl)heptane

3-(methylsulfinylmethyl)heptane (PubChem CID 18714652) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)heptane.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)heptane
PubChem CID18714652
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name3-(methylsulfinylmethyl)heptane
SMILESCCCCC(CC)CS(C)=O
InChIInChI=1S/C9H20OS/c1-4-6-7-9(5-2)8-11(3)10/h9H,4-8H2,1-3H3
InChIKeyYQEGBZHWLBNCQV-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)heptane?
The IUPAC name of 3-(methylsulfinylmethyl)heptane (CID 18714652) is 3-(methylsulfinylmethyl)heptane.
What is the SMILES notation for 3-(methylsulfinylmethyl)heptane?
The canonical SMILES for 3-(methylsulfinylmethyl)heptane is CCCCC(CC)CS(C)=O.
What is the InChIKey of 3-(methylsulfinylmethyl)heptane?
The InChIKey is YQEGBZHWLBNCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-4-6-7-9(5-2)8-11(3)10/h9H,4-8H2,1-3H3.
What are the key properties of 3-(methylsulfinylmethyl)heptane?
3-(methylsulfinylmethyl)heptane has a molecular weight of 176.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)heptane is sourced from PubChem (CID 18714652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).