3-(2-ethylhexylsulfinylmethyl)heptane

C16H34OS — CID 3813850

IUPAC3-(2-ethylhexylsulfinylmethyl)heptane
SMILESCCCCC(CC)CS(=O)CC(CC)CCCC
InChIInChI=1S/C16H34OS/c1-5-9-11-15(7-3)13-18(17)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyPGRIEACWYQKVQY-UHFFFAOYSA-N
MW274.51 g/mol
LogP5.17
Rot. Bonds12

About 3-(2-ethylhexylsulfinylmethyl)heptane

3-(2-ethylhexylsulfinylmethyl)heptane (PubChem CID 3813850) has the molecular formula C16H34OS and a molecular weight of 274.51 g/mol. Its IUPAC name is 3-(2-ethylhexylsulfinylmethyl)heptane.

Molecular Properties

Compound Name3-(2-ethylhexylsulfinylmethyl)heptane
PubChem CID3813850
Molecular FormulaC16H34OS
Molecular Weight274.51 g/mol
Exact Mass274.23
IUPAC Name3-(2-ethylhexylsulfinylmethyl)heptane
SMILESCCCCC(CC)CS(=O)CC(CC)CCCC
InChIInChI=1S/C16H34OS/c1-5-9-11-15(7-3)13-18(17)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKeyPGRIEACWYQKVQY-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexylsulfinylmethyl)heptane?
The IUPAC name of 3-(2-ethylhexylsulfinylmethyl)heptane (CID 3813850) is 3-(2-ethylhexylsulfinylmethyl)heptane.
What is the SMILES notation for 3-(2-ethylhexylsulfinylmethyl)heptane?
The canonical SMILES for 3-(2-ethylhexylsulfinylmethyl)heptane is CCCCC(CC)CS(=O)CC(CC)CCCC.
What is the InChIKey of 3-(2-ethylhexylsulfinylmethyl)heptane?
The InChIKey is PGRIEACWYQKVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34OS/c1-5-9-11-15(7-3)13-18(17)14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3.
What are the key properties of 3-(2-ethylhexylsulfinylmethyl)heptane?
3-(2-ethylhexylsulfinylmethyl)heptane has a molecular weight of 274.51 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexylsulfinylmethyl)heptane is sourced from PubChem (CID 3813850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).