3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane

C18H29NS — CID 143899852

IUPAC3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane
SMILESC1=Cc2cc3c(cc2C=CC1)SCN3.CC.CC.CC
InChIInChI=1S/C12H11NS.3C2H6/c1-2-4-9-6-11-12(14-8-13-11)7-10(9)5-3-1;3*1-2/h2-7,13H,1,8H2;3*1-2H3
InChIKeySYTPCULLXXPHAS-UHFFFAOYSA-N
MW291.50 g/mol
LogP6.67
Rot. Bonds

About 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane

3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane (PubChem CID 143899852) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane.

Molecular Properties

Compound Name3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane
PubChem CID143899852
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane
SMILESC1=Cc2cc3c(cc2C=CC1)SCN3.CC.CC.CC
InChIInChI=1S/C12H11NS.3C2H6/c1-2-4-9-6-11-12(14-8-13-11)7-10(9)5-3-1;3*1-2/h2-7,13H,1,8H2;3*1-2H3
InChIKeySYTPCULLXXPHAS-UHFFFAOYSA-N
XLogP6.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.50
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2,3-dihydro-1,3-benzothiazole
CID 22342374
5-ethyl-2,3-dihydro-1,3-benzothiazole
CID 89109120
5-propan-2-yl-2,3-dihydro-1,3-benzothiazole
CID 146691583
ethane;N-methyl-2,3-dihydro-1,3-benzothiazol-6-amine
CID 143142470
ethane;2-methyl-6H-cyclohepta[b]furan
CID 155574289
3-methyl-7H-benzo[7]annulene
CID 123402364
2,3-dihydro-1,3-benzothiazole;ethene
CID 143195772
2,3-dihydro-1,3-benzothiazol-6-ylmethylphosphane
CID 143467783
1,6-dihydrocyclohepta[d]pyrazole;ethane
CID 142078818
tetracyclo[9.8.0.03,9.013,18]nonadeca-1(19),2,4,7,9,11,13,15,17-nonaene
CID 143380612
cyclohexa-2,5-dien-1-one;ethane
CID 90976592
2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1H-isoindole
CID 69347207

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane?
The IUPAC name of 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane (CID 143899852) is 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane.
What is the SMILES notation for 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane?
The canonical SMILES for 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane is C1=Cc2cc3c(cc2C=CC1)SCN3.CC.CC.CC.
What is the InChIKey of 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane?
The InChIKey is SYTPCULLXXPHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS.3C2H6/c1-2-4-9-6-11-12(14-8-13-11)7-10(9)5-3-1;3*1-2/h2-7,13H,1,8H2;3*1-2H3.
What are the key properties of 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane?
3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane has a molecular weight of 291.50 g/mol, XLogP of 6.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydro-2H-cyclohepta[f][1,3]benzothiazole;ethane is sourced from PubChem (CID 143899852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).