3,7-dimethyl-4-sulfanylnonan-5-one

C11H22OS — CID 21405849

IUPAC3,7-dimethyl-4-sulfanylnonan-5-one
SMILESCCC(C)CC(=O)C(S)C(C)CC
InChIInChI=1S/C11H22OS/c1-5-8(3)7-10(12)11(13)9(4)6-2/h8-9,11,13H,5-7H2,1-4H3
InChIKeyCTNRCSVLACNXFD-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.34
Rot. Bonds6

About 3,7-dimethyl-4-sulfanylnonan-5-one

3,7-dimethyl-4-sulfanylnonan-5-one (PubChem CID 21405849) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 3,7-dimethyl-4-sulfanylnonan-5-one.

Molecular Properties

Compound Name3,7-dimethyl-4-sulfanylnonan-5-one
PubChem CID21405849
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name3,7-dimethyl-4-sulfanylnonan-5-one
SMILESCCC(C)CC(=O)C(S)C(C)CC
InChIInChI=1S/C11H22OS/c1-5-8(3)7-10(12)11(13)9(4)6-2/h8-9,11,13H,5-7H2,1-4H3
InChIKeyCTNRCSVLACNXFD-UHFFFAOYSA-N
XLogP3.34
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-sulfanylnonan-5-one?
The IUPAC name of 3,7-dimethyl-4-sulfanylnonan-5-one (CID 21405849) is 3,7-dimethyl-4-sulfanylnonan-5-one.
What is the SMILES notation for 3,7-dimethyl-4-sulfanylnonan-5-one?
The canonical SMILES for 3,7-dimethyl-4-sulfanylnonan-5-one is CCC(C)CC(=O)C(S)C(C)CC.
What is the InChIKey of 3,7-dimethyl-4-sulfanylnonan-5-one?
The InChIKey is CTNRCSVLACNXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-5-8(3)7-10(12)11(13)9(4)6-2/h8-9,11,13H,5-7H2,1-4H3.
What are the key properties of 3,7-dimethyl-4-sulfanylnonan-5-one?
3,7-dimethyl-4-sulfanylnonan-5-one has a molecular weight of 202.36 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-sulfanylnonan-5-one is sourced from PubChem (CID 21405849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).