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

C12H25NO3S — CID 7138782

IUPAC(3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)CN(CC(C)C)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H25NO3S/c1-9(2)5-13(6-10(3)4)11-7-17(15,16)8-12(11)14/h9-12,14H,5-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyIPCPIEXSPKHBPJ-NWDGAFQWSA-N
MW263.40 g/mol
LogP0.76
Rot. Bonds5

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

(3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 7138782) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID7138782
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name(3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)CN(CC(C)C)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H25NO3S/c1-9(2)5-13(6-10(3)4)11-7-17(15,16)8-12(11)14/h9-12,14H,5-8H2,1-4H3/t11-,12+/m0/s1
InChIKeyIPCPIEXSPKHBPJ-NWDGAFQWSA-N
XLogP0.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol (CID 7138782) is (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol is CC(C)CN(CC(C)C)[C@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is IPCPIEXSPKHBPJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-9(2)5-13(6-10(3)4)11-7-17(15,16)8-12(11)14/h9-12,14H,5-8H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol?
(3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 263.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[bis(2-methylpropyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 7138782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).