4H-benzo[h][1,4]benzothiazine-3-thione

C12H9NS2 — CID 3005004

IUPAC4H-benzo[h][1,4]benzothiazine-3-thione
SMILESS=C1CSc2c(ccc3ccccc23)N1
InChIInChI=1S/C12H9NS2/c14-11-7-15-12-9-4-2-1-3-8(9)5-6-10(12)13-11/h1-6H,7H2,(H,13,14)
InChIKeyQRKULOHBEXBATE-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.68
Rot. Bonds

About 4H-benzo[h][1,4]benzothiazine-3-thione

4H-benzo[h][1,4]benzothiazine-3-thione (PubChem CID 3005004) has the molecular formula C12H9NS2 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4H-benzo[h][1,4]benzothiazine-3-thione.

Molecular Properties

Compound Name4H-benzo[h][1,4]benzothiazine-3-thione
PubChem CID3005004
Molecular FormulaC12H9NS2
Molecular Weight231.34 g/mol
Exact Mass231.02
IUPAC Name4H-benzo[h][1,4]benzothiazine-3-thione
SMILESS=C1CSc2c(ccc3ccccc23)N1
InChIInChI=1S/C12H9NS2/c14-11-7-15-12-9-4-2-1-3-8(9)5-6-10(12)13-11/h1-6H,7H2,(H,13,14)
InChIKeyQRKULOHBEXBATE-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 89191237
2,3-dihydrobenzo[g][1,2]benzothiazole
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benzo[g][1,3]benzodithiole;ethane
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2,14-diazapentacyclo[14.8.0.04,13.05,10.017,22]tetracosa-1(16),4(13),5,7,9,11,17,19,21,23-decaene-3,15-dione
CID 170859547
phenanthrene;phosphane
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phenanthrene;sulfane
CID 159172584
naphtho[1,2-b]phenanthrene
CID 5889
anthracene;naphthalene;phenanthrene
CID 158591187
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523
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CID 159787028
1,2-dihydrobenzo[e][1,3]benzoxazole
CID 67826426

Frequently Asked Questions

What is the IUPAC name of 4H-benzo[h][1,4]benzothiazine-3-thione?
The IUPAC name of 4H-benzo[h][1,4]benzothiazine-3-thione (CID 3005004) is 4H-benzo[h][1,4]benzothiazine-3-thione.
What is the SMILES notation for 4H-benzo[h][1,4]benzothiazine-3-thione?
The canonical SMILES for 4H-benzo[h][1,4]benzothiazine-3-thione is S=C1CSc2c(ccc3ccccc23)N1.
What is the InChIKey of 4H-benzo[h][1,4]benzothiazine-3-thione?
The InChIKey is QRKULOHBEXBATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS2/c14-11-7-15-12-9-4-2-1-3-8(9)5-6-10(12)13-11/h1-6H,7H2,(H,13,14).
What are the key properties of 4H-benzo[h][1,4]benzothiazine-3-thione?
4H-benzo[h][1,4]benzothiazine-3-thione has a molecular weight of 231.34 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-benzo[h][1,4]benzothiazine-3-thione is sourced from PubChem (CID 3005004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).