2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol

C16H15NOS2 — CID 10968639

IUPAC2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol
SMILESOCCN1[C@@H]2Sc3ccccc3[C@H]1Sc1ccccc12
InChIInChI=1S/C16H15NOS2/c18-10-9-17-15-11-5-1-3-7-13(11)19-16(17)12-6-2-4-8-14(12)20-15/h1-8,15-16,18H,9-10H2/t15-,16-/m1/s1
InChIKeyZGBCWRJVEQBZRP-HZPDHXFCSA-N
MW301.44 g/mol
LogP3.89
Rot. Bonds2

About 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol

2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol (PubChem CID 10968639) has the molecular formula C16H15NOS2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol.

Molecular Properties

Compound Name2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol
PubChem CID10968639
Molecular FormulaC16H15NOS2
Molecular Weight301.44 g/mol
Exact Mass301.06
IUPAC Name2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol
SMILESOCCN1[C@@H]2Sc3ccccc3[C@H]1Sc1ccccc12
InChIInChI=1S/C16H15NOS2/c18-10-9-17-15-11-5-1-3-7-13(11)19-16(17)12-6-2-4-8-14(12)20-15/h1-8,15-16,18H,9-10H2/t15-,16-/m1/s1
InChIKeyZGBCWRJVEQBZRP-HZPDHXFCSA-N
XLogP3.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3,2-benzodithiazol-2-yl)ethanol
CID 10397874
(1R,9R)-4,12-dimethyl-17-(2-phenylethyl)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 100959775
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
CID 174769497
2-(2,4-dihydro-1,3-benzothiazin-3-yl)ethanol
CID 140969919
(4bR)-4bH-isoindolo[1,2-b][1,3]benzothiazol-11-one
CID 930835
3-(2-hydroxyethyl)-2-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 5008068
3,4-dihydro-2H-1,4-benzothiazin-2-ylmethanol
CID 19697816
2-naphthalen-1-yl-3-sulfanyl-2H-1,3-benzothiazole
CID 139620869
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
3-acetyl-2-phenyl-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
CID 174638442
2-(2,3-dihydro-1-benzothiophen-3-ylamino)ethanol
CID 81302336

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol?
The IUPAC name of 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol (CID 10968639) is 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol.
What is the SMILES notation for 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol?
The canonical SMILES for 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol is OCCN1[C@@H]2Sc3ccccc3[C@H]1Sc1ccccc12.
What is the InChIKey of 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol?
The InChIKey is ZGBCWRJVEQBZRP-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H15NOS2/c18-10-9-17-15-11-5-1-3-7-13(11)19-16(17)12-6-2-4-8-14(12)20-15/h1-8,15-16,18H,9-10H2/t15-,16-/m1/s1.
What are the key properties of 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol?
2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol has a molecular weight of 301.44 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9R)-8,16-dithia-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]ethanol is sourced from PubChem (CID 10968639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).