(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol

C12H25NO3S — CID 51971516

IUPAC(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)CCC[C@@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H25NO3S/c1-9(2)5-4-6-10(3)13-11-7-17(15,16)8-12(11)14/h9-14H,4-8H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyFWFJBLFSYAHYQY-UTUOFQBUSA-N
MW263.40 g/mol
LogP0.95
Rot. Bonds6

About (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol

(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 51971516) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol
PubChem CID51971516
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)CCC[C@@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H25NO3S/c1-9(2)5-4-6-10(3)13-11-7-17(15,16)8-12(11)14/h9-14H,4-8H2,1-3H3/t10-,11-,12+/m1/s1
InChIKeyFWFJBLFSYAHYQY-UTUOFQBUSA-N
XLogP0.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol with MolForge

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Related Compounds

4-Isobutylamino-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ol hydrochloride
CID 16187036
4-Isobutylamino-1,1-dioxo-tetrahydrothiophen-3-ol
CID 3131600
4-(Cyclohexylamino)tetrahydrothiophene-3-ol 1,1-dioxide
CID 307375
4-(2-Methylpropylamino)-1,1-dioxothiolan-3-ol chloride
CID 21179787
(1S)-2-propan-2-ylsulfonyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 146253532
(1S)-2-tert-butylsulfonyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 146253534
3-methylsulfonyl-1-[(2S)-pyrrolidin-2-yl]propan-1-ol
CID 155010754
(1R)-2-tert-butylsulfonyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 155141447
(1R)-2-propan-2-ylsulfonyl-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 155141449
(1S)-2-ethylsulfonyl-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 169972742
(3R,4R)-4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol
CID 1239637
(3R,4S)-4-(2-methylpropylamino)-1,1-dioxothiolan-3-ol
CID 1239638

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol (CID 51971516) is (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol is CC(C)CCC[C@@H](C)N[C@@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is FWFJBLFSYAHYQY-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-9(2)5-4-6-10(3)13-11-7-17(15,16)8-12(11)14/h9-14H,4-8H2,1-3H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol?
(3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 263.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[(2R)-6-methylheptan-2-yl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 51971516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).