3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one

C10H18O2S — CID 107771490

IUPAC3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one
SMILESCC(O)C(C)SC1CCCC(=O)C1
InChIInChI=1S/C10H18O2S/c1-7(11)8(2)13-10-5-3-4-9(12)6-10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyUHBZYGPLWLDUDA-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.00
Rot. Bonds3

About 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one

3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one (PubChem CID 107771490) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one
PubChem CID107771490
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one
SMILESCC(O)C(C)SC1CCCC(=O)C1
InChIInChI=1S/C10H18O2S/c1-7(11)8(2)13-10-5-3-4-9(12)6-10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyUHBZYGPLWLDUDA-UHFFFAOYSA-N
XLogP2.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one?
The IUPAC name of 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one (CID 107771490) is 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one?
The canonical SMILES for 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one is CC(O)C(C)SC1CCCC(=O)C1.
What is the InChIKey of 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one?
The InChIKey is UHBZYGPLWLDUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7(11)8(2)13-10-5-3-4-9(12)6-10/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one?
3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one has a molecular weight of 202.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-ylsulfanyl)cyclohexan-1-one is sourced from PubChem (CID 107771490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).