(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol

C17H24O3S — CID 64906015

IUPAC(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C17H24O3S/c18-17(16-10-11-21(19,20)12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16-18H,1-5,10-12H2
InChIKeyZDWCNKFSWORVKK-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.20
Rot. Bonds3

About (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol

(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 64906015) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID64906015
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol
SMILESO=S1(=O)CCC(C(O)c2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C17H24O3S/c18-17(16-10-11-21(19,20)12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16-18H,1-5,10-12H2
InChIKeyZDWCNKFSWORVKK-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
4-[(1,1-dioxothian-4-yl)-hydroxymethyl]benzaldehyde
CID 115049999
2-amino-1-(4-cyclohexylphenyl)ethanol
CID 82114264
2-bromo-1-(4-cyclohexylphenyl)ethanol
CID 116863188
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 64905806
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol (CID 64906015) is (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol is O=S1(=O)CCC(C(O)c2ccc(C3CCCCC3)cc2)C1.
What is the InChIKey of (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is ZDWCNKFSWORVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3S/c18-17(16-10-11-21(19,20)12-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13,16-18H,1-5,10-12H2.
What are the key properties of (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol?
(4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 308.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 64906015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).