[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate

C12H15NO4S2 — CID 87945288

IUPAC[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate
SMILESCC1C/C(=N\OS(C)(=O)=O)c2cc(CO)ccc2S1
InChIInChI=1S/C12H15NO4S2/c1-8-5-11(13-17-19(2,15)16)10-6-9(7-14)3-4-12(10)18-8/h3-4,6,8,14H,5,7H2,1-2H3/b13-11+
InChIKeyAZZGUBZRKMKANK-ACCUITESSA-N
MW301.39 g/mol
LogP1.74
Rot. Bonds3

About [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate

[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate (PubChem CID 87945288) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate
PubChem CID87945288
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate
SMILESCC1C/C(=N\OS(C)(=O)=O)c2cc(CO)ccc2S1
InChIInChI=1S/C12H15NO4S2/c1-8-5-11(13-17-19(2,15)16)10-6-9(7-14)3-4-12(10)18-8/h3-4,6,8,14H,5,7H2,1-2H3/b13-11+
InChIKeyAZZGUBZRKMKANK-ACCUITESSA-N
XLogP1.74
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[8-(hydroxymethyl)-5-oxodibenzothiophen-2-yl]methanol
CID 91174117
2,6-bis(hydroxymethyl)anthracene-9,10-dione
CID 68533927
(2-methylsulfonylquinolin-6-yl)methanol
CID 118665189
2-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)ethanamine
CID 82401607
[3-(3-methylsulfonylpropoxy)benzo[d][1,3]benzodioxepin-10-yl]methanol
CID 118619324
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
[3-[5-(hydroxymethyl)-2-methoxyphenyl]-4-methoxyphenyl]methanol
CID 642903
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
[4-(4-methylsulfonylphenyl)sulfanylphenyl]methanol
CID 63836085
[6-(hydroxymethyl)naphthalen-2-yl]methanol
CID 11788722
[4-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]methanol
CID 102970791
[32-(hydroxymethyl)-14,17,20,23-tetraoxa-9,28-dithiaheptacyclo[22.10.2.210,13.02,11.03,8.027,35.029,34]octatriaconta-1,3(8),4,6,10,12,24(36),25,27(35),29(34),30,32,37-tridecaen-5-yl]methanol
CID 24940077

Frequently Asked Questions

What is the IUPAC name of [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate (CID 87945288) is [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate is CC1C/C(=N\OS(C)(=O)=O)c2cc(CO)ccc2S1.
What is the InChIKey of [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate?
The InChIKey is AZZGUBZRKMKANK-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-8-5-11(13-17-19(2,15)16)10-6-9(7-14)3-4-12(10)18-8/h3-4,6,8,14H,5,7H2,1-2H3/b13-11+.
What are the key properties of [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate?
[(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate has a molecular weight of 301.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[6-(hydroxymethyl)-2-methyl-2,3-dihydrothiochromen-4-ylidene]amino] methanesulfonate is sourced from PubChem (CID 87945288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).