benzo[e][1]benzothiole;pyrimidine

C16H12N2S — CID 175481177

IUPACbenzo[e][1]benzothiole;pyrimidine
SMILESc1ccc2c(c1)ccc1sccc12.c1cncnc1
InChIInChI=1S/C12H8S.C4H4N2/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-5-4-6-3-1/h1-8H;1-4H
InChIKeyIRMWMDHVRYLBAO-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.53
Rot. Bonds

About benzo[e][1]benzothiole;pyrimidine

benzo[e][1]benzothiole;pyrimidine (PubChem CID 175481177) has the molecular formula C16H12N2S and a molecular weight of 264.35 g/mol. Its IUPAC name is benzo[e][1]benzothiole;pyrimidine.

Molecular Properties

Compound Namebenzo[e][1]benzothiole;pyrimidine
PubChem CID175481177
Molecular FormulaC16H12N2S
Molecular Weight264.35 g/mol
Exact Mass264.07
IUPAC Namebenzo[e][1]benzothiole;pyrimidine
SMILESc1ccc2c(c1)ccc1sccc12.c1cncnc1
InChIInChI=1S/C12H8S.C4H4N2/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-5-4-6-3-1/h1-8H;1-4H
InChIKeyIRMWMDHVRYLBAO-UHFFFAOYSA-N
XLogP4.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzene;benzo[e][1]benzothiole
CID 174845416
thieno[2,3-h]isoquinoline
CID 15192975
1-benzothiophene;thieno[2,3-e][1]benzothiole
CID 158748847
8-bromobenzo[e][1]benzothiole
CID 821946
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
2-(1-benzothiophen-5-yl)-4-chrysen-3-yl-6-phenyl-1,3,5-triazine
CID 159314733
dibenzothiophene;thieno[3,2-e][1,2,3]benzothiadiazole
CID 161323465
9-thia-7-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 134850479
1-benzothiophene
CID 175697738
1-benzothiophene
CID 7221
thieno[2,3-g][2,1]benzoxazole
CID 59692784

Frequently Asked Questions

What is the IUPAC name of benzo[e][1]benzothiole;pyrimidine?
The IUPAC name of benzo[e][1]benzothiole;pyrimidine (CID 175481177) is benzo[e][1]benzothiole;pyrimidine.
What is the SMILES notation for benzo[e][1]benzothiole;pyrimidine?
The canonical SMILES for benzo[e][1]benzothiole;pyrimidine is c1ccc2c(c1)ccc1sccc12.c1cncnc1.
What is the InChIKey of benzo[e][1]benzothiole;pyrimidine?
The InChIKey is IRMWMDHVRYLBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.C4H4N2/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-5-4-6-3-1/h1-8H;1-4H.
What are the key properties of benzo[e][1]benzothiole;pyrimidine?
benzo[e][1]benzothiole;pyrimidine has a molecular weight of 264.35 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1]benzothiole;pyrimidine is sourced from PubChem (CID 175481177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).