(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol

C11H21NO3S — CID 11889636

IUPAC(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
SMILESC[C@@H]1CCCC[C@H]1N[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C11H21NO3S/c1-8-4-2-3-5-9(8)12-10-6-16(14,15)7-11(10)13/h8-13H,2-7H2,1H3/t8-,9-,10-,11+/m1/s1
InChIKeyXMKDWHLIEMVMCH-DBIOUOCHSA-N
MW247.36 g/mol
LogP0.31
Rot. Bonds2

About (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol

(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 11889636) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID11889636
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
SMILESC[C@@H]1CCCC[C@H]1N[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C11H21NO3S/c1-8-4-2-3-5-9(8)12-10-6-16(14,15)7-11(10)13/h8-13H,2-7H2,1H3/t8-,9-,10-,11+/m1/s1
InChIKeyXMKDWHLIEMVMCH-DBIOUOCHSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol (CID 11889636) is (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol is C[C@@H]1CCCC[C@H]1N[C@@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is XMKDWHLIEMVMCH-DBIOUOCHSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8-4-2-3-5-9(8)12-10-6-16(14,15)7-11(10)13/h8-13H,2-7H2,1H3/t8-,9-,10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol?
(3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 247.36 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[(1R,2R)-2-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 11889636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).