1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one

C13H24O3S — CID 58143773

IUPAC1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CC1CC1
InChIInChI=1S/C13H24O3S/c1-11(2)17(15,16)9-5-3-4-6-13(14)10-12-7-8-12/h11-12H,3-10H2,1-2H3
InChIKeyAAMCJZMWRSNYIB-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.74
Rot. Bonds9

About 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one

1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one (PubChem CID 58143773) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one.

Molecular Properties

Compound Name1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one
PubChem CID58143773
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one
SMILESCC(C)S(=O)(=O)CCCCCC(=O)CC1CC1
InChIInChI=1S/C13H24O3S/c1-11(2)17(15,16)9-5-3-4-6-13(14)10-12-7-8-12/h11-12H,3-10H2,1-2H3
InChIKeyAAMCJZMWRSNYIB-UHFFFAOYSA-N
XLogP2.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one?
The IUPAC name of 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one (CID 58143773) is 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one.
What is the SMILES notation for 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one?
The canonical SMILES for 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one is CC(C)S(=O)(=O)CCCCCC(=O)CC1CC1.
What is the InChIKey of 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one?
The InChIKey is AAMCJZMWRSNYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-11(2)17(15,16)9-5-3-4-6-13(14)10-12-7-8-12/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one?
1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one has a molecular weight of 260.40 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-propan-2-ylsulfonylheptan-2-one is sourced from PubChem (CID 58143773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).