2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol

C12H24O3S — CID 106729005

IUPAC2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol
SMILESCC(C)S(=O)(=O)CCC1CCCCCC1O
InChIInChI=1S/C12H24O3S/c1-10(2)16(14,15)9-8-11-6-4-3-5-7-12(11)13/h10-13H,3-9H2,1-2H3
InChIKeyPYTWGASUBMBOJQ-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.14
Rot. Bonds4

About 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol

2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol (PubChem CID 106729005) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol.

Molecular Properties

Compound Name2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol
PubChem CID106729005
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol
SMILESCC(C)S(=O)(=O)CCC1CCCCCC1O
InChIInChI=1S/C12H24O3S/c1-10(2)16(14,15)9-8-11-6-4-3-5-7-12(11)13/h10-13H,3-9H2,1-2H3
InChIKeyPYTWGASUBMBOJQ-UHFFFAOYSA-N
XLogP2.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol?
The IUPAC name of 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol (CID 106729005) is 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol.
What is the SMILES notation for 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol?
The canonical SMILES for 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol is CC(C)S(=O)(=O)CCC1CCCCCC1O.
What is the InChIKey of 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol?
The InChIKey is PYTWGASUBMBOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-10(2)16(14,15)9-8-11-6-4-3-5-7-12(11)13/h10-13H,3-9H2,1-2H3.
What are the key properties of 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol?
2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol has a molecular weight of 248.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylsulfonylethyl)cycloheptan-1-ol is sourced from PubChem (CID 106729005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).