1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol

C14H28O3S — CID 65401120

IUPAC1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol
SMILESCC(C)(C)C1CCC(C(O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H28O3S/c1-14(2,3)12-7-5-11(6-8-12)13(15)9-10-18(4,16)17/h11-13,15H,5-10H2,1-4H3
InChIKeyYQBLANDJOAEUPT-UHFFFAOYSA-N
MW276.44 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol

1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol (PubChem CID 65401120) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol
PubChem CID65401120
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol
SMILESCC(C)(C)C1CCC(C(O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C14H28O3S/c1-14(2,3)12-7-5-11(6-8-12)13(15)9-10-18(4,16)17/h11-13,15H,5-10H2,1-4H3
InChIKeyYQBLANDJOAEUPT-UHFFFAOYSA-N
XLogP2.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol (CID 65401120) is 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol is CC(C)(C)C1CCC(C(O)CCS(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol?
The InChIKey is YQBLANDJOAEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-14(2,3)12-7-5-11(6-8-12)13(15)9-10-18(4,16)17/h11-13,15H,5-10H2,1-4H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol?
1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol has a molecular weight of 276.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-3-methylsulfonylpropan-1-ol is sourced from PubChem (CID 65401120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).