4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate

C31H25NO7S3 — CID 146664530

IUPAC4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)SCCCCSc3cccc(O)c3O)cc21
InChIInChI=1S/C31H25NO7S3/c33-18-7-10-22-25(15-18)38-26-16-19(34)8-11-23(26)31(22)21-9-6-17(14-20(21)29(37)39-31)32-30(40)42-13-2-1-12-41-27-5-3-4-24(35)28(27)36/h3-11,14-16,33-36H,1-2,12-13H2,(H,32,40)
InChIKeyOMTIKKKGWXSLAG-UHFFFAOYSA-N
MW619.74 g/mol
LogP7.08
Rot. Bonds7

About 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate

4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate (PubChem CID 146664530) has the molecular formula C31H25NO7S3 and a molecular weight of 619.74 g/mol. Its IUPAC name is 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate.

Molecular Properties

Compound Name4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate
PubChem CID146664530
Molecular FormulaC31H25NO7S3
Molecular Weight619.74 g/mol
Exact Mass619.08
IUPAC Name4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate
SMILESO=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)SCCCCSc3cccc(O)c3O)cc21
InChIInChI=1S/C31H25NO7S3/c33-18-7-10-22-25(15-18)38-26-16-19(34)8-11-23(26)31(22)21-9-6-17(14-20(21)29(37)39-31)32-30(40)42-13-2-1-12-41-27-5-3-4-24(35)28(27)36/h3-11,14-16,33-36H,1-2,12-13H2,(H,32,40)
InChIKeyOMTIKKKGWXSLAG-UHFFFAOYSA-N
XLogP7.08
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)propanethioamide;2-methylpropane
CID 177203630
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]phosphonic acid
CID 174824643
N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
CID 174917065
[3-carboxy-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioyloxy]propyl]-trimethylazanium
CID 71316799
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
CID 147753934
CID 147753934
3',6'-dihydroxy-6-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 12994513
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154704217
3',6'-dihydroxy-6-methylsulfanylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 167023672

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate?
The IUPAC name of 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate (CID 146664530) is 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate.
What is the SMILES notation for 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate?
The canonical SMILES for 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate is O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)SCCCCSc3cccc(O)c3O)cc21.
What is the InChIKey of 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate?
The InChIKey is OMTIKKKGWXSLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO7S3/c33-18-7-10-22-25(15-18)38-26-16-19(34)8-11-23(26)31(22)21-9-6-17(14-20(21)29(37)39-31)32-30(40)42-13-2-1-12-41-27-5-3-4-24(35)28(27)36/h3-11,14-16,33-36H,1-2,12-13H2,(H,32,40).
What are the key properties of 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate?
4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate has a molecular weight of 619.74 g/mol, XLogP of 7.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxyphenyl)sulfanylbutyl N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamodithioate is sourced from PubChem (CID 146664530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).