2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol

C12H19NO3S2 — CID 115090223

IUPAC2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
SMILESCC(CO)c1cnc(CC2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C12H19NO3S2/c1-9(8-14)11-7-13-12(17-11)6-10-2-4-18(15,16)5-3-10/h7,9-10,14H,2-6,8H2,1H3
InChIKeyYTDVCLUGJSRJRX-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.61
Rot. Bonds4

About 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol

2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol (PubChem CID 115090223) has the molecular formula C12H19NO3S2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
PubChem CID115090223
Molecular FormulaC12H19NO3S2
Molecular Weight289.42 g/mol
Exact Mass289.08
IUPAC Name2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
SMILESCC(CO)c1cnc(CC2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C12H19NO3S2/c1-9(8-14)11-7-13-12(17-11)6-10-2-4-18(15,16)5-3-10/h7,9-10,14H,2-6,8H2,1H3
InChIKeyYTDVCLUGJSRJRX-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115090067
2-[2-[(1-propan-2-ylpiperidin-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
CID 115090233
2-[2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
CID 115091118
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115091052
2-[2-(oxan-2-ylmethyl)-1,3-thiazol-5-yl]propan-1-ol
CID 115090950
1-[2-(thian-4-ylmethyl)-1,3-thiazol-5-yl]ethanol
CID 115090169
1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
2-(azetidin-3-ylmethyl)-5-propan-2-yl-1,3-thiazole
CID 105450257
2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 115090145
1-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-2-methylpropan-1-one
CID 171594182
2-[2-(oxan-4-yl)-1,3-thiazol-5-yl]propan-1-ol
CID 115089925
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115082327

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol?
The IUPAC name of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol (CID 115090223) is 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol.
What is the SMILES notation for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol?
The canonical SMILES for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol is CC(CO)c1cnc(CC2CCS(=O)(=O)CC2)s1.
What is the InChIKey of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol?
The InChIKey is YTDVCLUGJSRJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S2/c1-9(8-14)11-7-13-12(17-11)6-10-2-4-18(15,16)5-3-10/h7,9-10,14H,2-6,8H2,1H3.
What are the key properties of 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol?
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol has a molecular weight of 289.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol is sourced from PubChem (CID 115090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).