1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol

C12H19NO3S2 — CID 115088925

IUPAC1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
SMILESCC(O)Cc1csc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19NO3S2/c1-9(14)5-11-7-17-12(13-11)6-10-3-2-4-18(15,16)8-10/h7,9-10,14H,2-6,8H2,1H3
InChIKeyZQTCBZPSKMTMEW-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.43
Rot. Bonds4

About 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol

1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol (PubChem CID 115088925) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
PubChem CID115088925
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
SMILESCC(O)Cc1csc(CC2CCCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19NO3S2/c1-9(14)5-11-7-17-12(13-11)6-10-3-2-4-18(15,16)8-10/h7,9-10,14H,2-6,8H2,1H3
InChIKeyZQTCBZPSKMTMEW-UHFFFAOYSA-N
XLogP1.43
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115087903
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115091052
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115087981
1-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol
CID 115088635
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 115088486
[2-[(1-methylpiperidin-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115088901
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine
CID 115088841
3-[(4,6-dimethylpyrimidin-2-yl)methyl]thiane 1,1-dioxide
CID 70709762
1-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088136
1-[2-(oxan-4-ylmethyl)-1,3-thiazol-4-yl]propan-2-amine
CID 115088149
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol?
The IUPAC name of 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol (CID 115088925) is 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol.
What is the SMILES notation for 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol?
The canonical SMILES for 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol is CC(O)Cc1csc(CC2CCCS(=O)(=O)C2)n1.
What is the InChIKey of 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol?
The InChIKey is ZQTCBZPSKMTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-9(14)5-11-7-17-12(13-11)6-10-3-2-4-18(15,16)8-10/h7,9-10,14H,2-6,8H2,1H3.
What are the key properties of 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol?
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol has a molecular weight of 289.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-4-yl]propan-2-ol is sourced from PubChem (CID 115088925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).