3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine

C18H21NS2 — CID 827355

IUPAC3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@H]1Sc2ccccc2Sc2ccccc21
InChIInChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3/t16-/m0/s1
InChIKeyMUBRJEKKJANJNX-INIZCTEOSA-N
MW315.51 g/mol
LogP5.33
Rot. Bonds4

About 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine

3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine (PubChem CID 827355) has the molecular formula C18H21NS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine
PubChem CID827355
Molecular FormulaC18H21NS2
Molecular Weight315.51 g/mol
Exact Mass315.11
IUPAC Name3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@H]1Sc2ccccc2Sc2ccccc21
InChIInChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3/t16-/m0/s1
InChIKeyMUBRJEKKJANJNX-INIZCTEOSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
CID 3047976
(5R,6R)-6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;oxalic acid
CID 146079395
3-(5,5-dimethyl-10H-benzo[b][1]benzosilin-10-yl)-N,N-dimethylpropan-1-amine
CID 138981634
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
CID 10641
N,N-dimethyl-3-(4-methyl-5H-1,4-benzothiazepin-5-yl)propan-1-amine;hydrochloride
CID 21128034
N-benzyl-N-methyl-2-(9H-thioxanthen-9-yl)ethanamine;hydrochloride
CID 24846983
3-(10,10-dimethyl-9H-anthracen-9-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 138396935
N-propyl-3-(9H-thioxanthen-9-yl)propan-1-amine
CID 24847012
1-(2-chloro-9H-thioxanthen-9-yl)-3-(dimethylamino)propan-1-one;hydrobromide
CID 3060046
4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione
CID 154328707
3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine
CID 1237806
3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine
CID 826380

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine (CID 827355) is 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine is CN(C)CCC[C@@H]1Sc2ccccc2Sc2ccccc21.
What is the InChIKey of 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is MUBRJEKKJANJNX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NS2/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16/h3-6,8-11,16H,7,12-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine?
3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 315.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6H-benzo[c][1,5]benzodithiepin-6-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 827355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).