[4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol

C15H28O3S — CID 66024950

IUPAC[4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol
SMILESCCCCC1CCC(CO)(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H28O3S/c1-2-3-4-13-5-8-15(12-16,9-6-13)14-7-10-19(17,18)11-14/h13-14,16H,2-12H2,1H3
InChIKeyXVBAVYFWOXPCNQ-UHFFFAOYSA-N
MW288.45 g/mol
LogP2.78
Rot. Bonds5

About [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol

[4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol (PubChem CID 66024950) has the molecular formula C15H28O3S and a molecular weight of 288.45 g/mol. Its IUPAC name is [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol
PubChem CID66024950
Molecular FormulaC15H28O3S
Molecular Weight288.45 g/mol
Exact Mass288.18
IUPAC Name[4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol
SMILESCCCCC1CCC(CO)(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C15H28O3S/c1-2-3-4-13-5-8-15(12-16,9-6-13)14-7-10-19(17,18)11-14/h13-14,16H,2-12H2,1H3
InChIKeyXVBAVYFWOXPCNQ-UHFFFAOYSA-N
XLogP2.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol?
The IUPAC name of [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol (CID 66024950) is [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol.
What is the SMILES notation for [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol?
The canonical SMILES for [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol is CCCCC1CCC(CO)(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol?
The InChIKey is XVBAVYFWOXPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3S/c1-2-3-4-13-5-8-15(12-16,9-6-13)14-7-10-19(17,18)11-14/h13-14,16H,2-12H2,1H3.
What are the key properties of [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol?
[4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol has a molecular weight of 288.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-butyl-1-(1,1-dioxothiolan-3-yl)cyclohexyl]methanol is sourced from PubChem (CID 66024950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).