1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol

C8H17NO3S — CID 63166442

IUPAC1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol
SMILESCC(C)NCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO3S/c1-7(2)9-5-8(10)3-4-13(11,12)6-8/h7,9-10H,3-6H2,1-2H3
InChIKeyPIMRLIXSJZCOCG-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.47
Rot. Bonds3

About 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol

1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol (PubChem CID 63166442) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol
PubChem CID63166442
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol
SMILESCC(C)NCC1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H17NO3S/c1-7(2)9-5-8(10)3-4-13(11,12)6-8/h7,9-10H,3-6H2,1-2H3
InChIKeyPIMRLIXSJZCOCG-UHFFFAOYSA-N
XLogP-0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol?
The IUPAC name of 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol (CID 63166442) is 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol is CC(C)NCC1(O)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol?
The InChIKey is PIMRLIXSJZCOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7(2)9-5-8(10)3-4-13(11,12)6-8/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol?
1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol has a molecular weight of 207.29 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-[(propan-2-ylamino)methyl]thiolan-3-ol is sourced from PubChem (CID 63166442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).