(1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane

C13H22N2S2 — CID 121495626

IUPAC(1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESC1CSCC(N2[C@@H]3CC[C@H]2[C@H]2CNC[C@H]23)CS1
InChIInChI=1S/C13H22N2S2/c1-2-13-11-6-14-5-10(11)12(1)15(13)9-7-16-3-4-17-8-9/h9-14H,1-8H2/t10-,11+,12-,13+
InChIKeyXYXNRUMCRKKVAE-MPZDIEGVSA-N
MW270.47 g/mol
LogP1.52
Rot. Bonds1

About (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane

(1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane (PubChem CID 121495626) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane
PubChem CID121495626
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name(1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane
SMILESC1CSCC(N2[C@@H]3CC[C@H]2[C@H]2CNC[C@H]23)CS1
InChIInChI=1S/C13H22N2S2/c1-2-13-11-6-14-5-10(11)12(1)15(13)9-7-16-3-4-17-8-9/h9-14H,1-8H2/t10-,11+,12-,13+
InChIKeyXYXNRUMCRKKVAE-MPZDIEGVSA-N
XLogP1.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane 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

(1R,2S,6R,7S)-10-methyl-4,10-diazatricyclo[5.2.1.02,6]decane
CID 131034211
(1S,6R)-9-(1,4-dithiepan-6-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 50949751
2,6-dimethyl-1-(thian-4-yl)piperazine
CID 130639744
(2R)-2-methyl-1-(thiolan-3-yl)piperazine
CID 130780057
9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888870
1-[(3R)-thiolan-3-yl]-1,4-diazepane
CID 93464550
8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-(4-piperazin-2-ylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 140888826
(3aR,6aR)-1-(thiolan-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 130847499
5-(thiolan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 107133199
1-(thian-3-yl)-1,4-diazepane
CID 62873473
9-piperidin-4-yl-3-(9-piperidin-4-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326888
N-methyl-N-[(3R)-thiolan-3-yl]azetidine-3-carboxamide
CID 129371666

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane (CID 121495626) is (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane is C1CSCC(N2[C@@H]3CC[C@H]2[C@H]2CNC[C@H]23)CS1.
What is the InChIKey of (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane?
The InChIKey is XYXNRUMCRKKVAE-MPZDIEGVSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-2-13-11-6-14-5-10(11)12(1)15(13)9-7-16-3-4-17-8-9/h9-14H,1-8H2/t10-,11+,12-,13+.
What are the key properties of (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane?
(1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane has a molecular weight of 270.47 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-(1,4-dithiepan-6-yl)-4,10-diazatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 121495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).