1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol

C12H22O3S — CID 115073768

IUPAC1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol
SMILESO=S1(=O)CCC(CC2(O)CCCCC2)CC1
InChIInChI=1S/C12H22O3S/c13-12(6-2-1-3-7-12)10-11-4-8-16(14,15)9-5-11/h11,13H,1-10H2
InChIKeyBNJLXOFRZWBPQV-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.90
Rot. Bonds2

About 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol

1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol (PubChem CID 115073768) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol
PubChem CID115073768
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol
SMILESO=S1(=O)CCC(CC2(O)CCCCC2)CC1
InChIInChI=1S/C12H22O3S/c13-12(6-2-1-3-7-12)10-11-4-8-16(14,15)9-5-11/h11,13H,1-10H2
InChIKeyBNJLXOFRZWBPQV-UHFFFAOYSA-N
XLogP1.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,1-dioxothian-4-yl)methyl]cyclopropan-1-ol
CID 84778007
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-ol
CID 115073699
1-[[(1,1-dioxothian-4-yl)amino]methyl]cyclohexan-1-ol
CID 54937546
8-(oxan-4-ylmethyl)spiro[4.5]decan-8-ol
CID 114819637
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-amine
CID 115074188
1-[(1-methylpyrrolidin-3-yl)methyl]cyclobutan-1-ol
CID 115073598
1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
N-[2-(1,1-dioxothian-4-yl)ethyl]-N-methylhydroxylamine
CID 105460988
1-(2-cyclopropylethyl)cyclohexan-1-ol
CID 106590346
3-(cyclohexylmethyl)-1,1-dioxothiolan-3-amine
CID 115338022
2-[(1-hydroxycyclohexyl)methyl]cyclohexan-1-one
CID 79429302

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol (CID 115073768) is 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol is O=S1(=O)CCC(CC2(O)CCCCC2)CC1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol?
The InChIKey is BNJLXOFRZWBPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c13-12(6-2-1-3-7-12)10-11-4-8-16(14,15)9-5-11/h11,13H,1-10H2.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol?
1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol has a molecular weight of 246.37 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 115073768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).