[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol

C12H21NO3S — CID 81418866

IUPAC[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol
SMILESO=S1(=O)C=CC(NCC2(CO)CCCCC2)C1
InChIInChI=1S/C12H21NO3S/c14-10-12(5-2-1-3-6-12)9-13-11-4-7-17(15,16)8-11/h4,7,11,13-14H,1-3,5-6,8-10H2
InChIKeyTWHRCOKYXNWDOZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.83
Rot. Bonds4

About [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol

[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol (PubChem CID 81418866) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol
PubChem CID81418866
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol
SMILESO=S1(=O)C=CC(NCC2(CO)CCCCC2)C1
InChIInChI=1S/C12H21NO3S/c14-10-12(5-2-1-3-6-12)9-13-11-4-7-17(15,16)8-11/h4,7,11,13-14H,1-3,5-6,8-10H2
InChIKeyTWHRCOKYXNWDOZ-UHFFFAOYSA-N
XLogP0.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol?
The IUPAC name of [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol (CID 81418866) is [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol is O=S1(=O)C=CC(NCC2(CO)CCCCC2)C1.
What is the InChIKey of [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol?
The InChIKey is TWHRCOKYXNWDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c14-10-12(5-2-1-3-6-12)9-13-11-4-7-17(15,16)8-11/h4,7,11,13-14H,1-3,5-6,8-10H2.
What are the key properties of [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol?
[1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol has a molecular weight of 259.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]cyclohexyl]methanol is sourced from PubChem (CID 81418866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).