4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine

C10H13NS3 — CID 163183529

IUPAC4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine
SMILESc1ccc2c(c1)NCSCCSCS2
InChIInChI=1S/C10H13NS3/c1-2-4-10-9(3-1)11-7-12-5-6-13-8-14-10/h1-4,11H,5-8H2
InChIKeyVETQMALNGUUJIG-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.59
Rot. Bonds

About 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine

4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine (PubChem CID 163183529) has the molecular formula C10H13NS3 and a molecular weight of 243.42 g/mol. Its IUPAC name is 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine.

Molecular Properties

Compound Name4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine
PubChem CID163183529
Molecular FormulaC10H13NS3
Molecular Weight243.42 g/mol
Exact Mass243.02
IUPAC Name4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine
SMILESc1ccc2c(c1)NCSCCSCS2
InChIInChI=1S/C10H13NS3/c1-2-4-10-9(3-1)11-7-12-5-6-13-8-14-10/h1-4,11H,5-8H2
InChIKeyVETQMALNGUUJIG-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,3-benzothiazole;ethene
CID 143195772
2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1H-isoindole
CID 69347207
1,3-benzothiazole;2,3-dihydro-1,3-benzothiazole
CID 69163553
3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine
CID 143347469
3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
CID 101109428
2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine
CID 89138477
4,5-dihydropyrrolo[1,2-b][1,2,5]benzothiadiazepine
CID 143402060
ethane;10H-phenothiazine
CID 90730014
3-(1,3,4,5-tetrahydro-2,4-benzothiazepin-8-yl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
CID 91546944
18,21-dioxa-15,24-dithia-2,8-diazatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene-3,7-dione
CID 102119372
4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 84739665
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
CID 144540149

Frequently Asked Questions

What is the IUPAC name of 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine?
The IUPAC name of 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine (CID 163183529) is 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine.
What is the SMILES notation for 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine?
The canonical SMILES for 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine is c1ccc2c(c1)NCSCCSCS2.
What is the InChIKey of 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine?
The InChIKey is VETQMALNGUUJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS3/c1-2-4-10-9(3-1)11-7-12-5-6-13-8-14-10/h1-4,11H,5-8H2.
What are the key properties of 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine?
4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine has a molecular weight of 243.42 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine is sourced from PubChem (CID 163183529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).