1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol

C9H13NOS3 — CID 130905277

IUPAC1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol
SMILESCc1cc(C(O)C2CSCCS2)sn1
InChIInChI=1S/C9H13NOS3/c1-6-4-7(14-10-6)9(11)8-5-12-2-3-13-8/h4,8-9,11H,2-3,5H2,1H3
InChIKeyHXMYSHHJBMYLLU-UHFFFAOYSA-N
MW247.41 g/mol
LogP2.33
Rot. Bonds2

About 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol

1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol (PubChem CID 130905277) has the molecular formula C9H13NOS3 and a molecular weight of 247.41 g/mol. Its IUPAC name is 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol.

Molecular Properties

Compound Name1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol
PubChem CID130905277
Molecular FormulaC9H13NOS3
Molecular Weight247.41 g/mol
Exact Mass247.02
IUPAC Name1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol
SMILESCc1cc(C(O)C2CSCCS2)sn1
InChIInChI=1S/C9H13NOS3/c1-6-4-7(14-10-6)9(11)8-5-12-2-3-13-8/h4,8-9,11H,2-3,5H2,1H3
InChIKeyHXMYSHHJBMYLLU-UHFFFAOYSA-N
XLogP2.33
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyl-1,2-thiazol-5-yl)-(thian-2-yl)methanol
CID 130735930
1,4-dithian-2-yl-(4-methyl-1,3-thiazol-5-yl)methanol
CID 164650935
6-bicyclo[3.1.0]hexanyl-(3-methyl-1,2-thiazol-5-yl)methanol
CID 130639381
1,4-dithian-2-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanol
CID 106782835
1,4-dithian-2-yl-(3-fluoro-5-methylphenyl)methanol
CID 79973042
1,4-dithian-2-yl-(3-methoxyphenyl)methanol
CID 79972446
1,4-dithian-2-yl-(2-ethylpyrazol-3-yl)methanol
CID 79972080
1,4-dithian-2-yl-(3-fluoro-4-methoxyphenyl)methanol
CID 79973431
(4-chloro-3-methoxyphenyl)-(1,4-dithian-2-yl)methanol
CID 79971926
1,4-dithian-2-yl-(1-propylpyrazol-4-yl)methanol
CID 79971179
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanol
CID 107359583
cyclopropyl-(3-methyl-1,2-thiazol-5-yl)methanamine
CID 126971442

Frequently Asked Questions

What is the IUPAC name of 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol?
The IUPAC name of 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol (CID 130905277) is 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol.
What is the SMILES notation for 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol?
The canonical SMILES for 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol is Cc1cc(C(O)C2CSCCS2)sn1.
What is the InChIKey of 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol?
The InChIKey is HXMYSHHJBMYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS3/c1-6-4-7(14-10-6)9(11)8-5-12-2-3-13-8/h4,8-9,11H,2-3,5H2,1H3.
What are the key properties of 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol?
1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol has a molecular weight of 247.41 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithian-2-yl-(3-methyl-1,2-thiazol-5-yl)methanol is sourced from PubChem (CID 130905277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).