1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione

C9H8N2O2S — CID 2775269

IUPAC1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione
SMILESS=c1[nH]c2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)
InChIKeyPMTXBVARJFBMAC-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.00
Rot. Bonds

About 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione

1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione (PubChem CID 2775269) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione.

Molecular Properties

Compound Name1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione
PubChem CID2775269
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione
SMILESS=c1[nH]c2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14)
InChIKeyPMTXBVARJFBMAC-UHFFFAOYSA-N
XLogP2.00
TPSA50.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 57331406
7,8-dimethyl-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole
CID 82491733
5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
4,5-bis(2,3-dihydro-1-benzofuran-5-yl)-1,3-dihydroimidazole-2-thione
CID 139775443
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxine
CID 794240
1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one
CID 114589168
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene
CID 82495080
6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethanamine;dihydrochloride
CID 167719364
2-(6-methyl-2-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349089
1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole-2-carbaldehyde
CID 63771989

Frequently Asked Questions

What is the IUPAC name of 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione?
The IUPAC name of 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione (CID 2775269) is 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione.
What is the SMILES notation for 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione?
The canonical SMILES for 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione is S=c1[nH]c2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione?
The InChIKey is PMTXBVARJFBMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c14-9-10-5-3-7-8(4-6(5)11-9)13-2-1-12-7/h3-4H,1-2H2,(H2,10,11,14).
What are the key properties of 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione?
1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione has a molecular weight of 208.24 g/mol, XLogP of 2.00, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione is sourced from PubChem (CID 2775269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).