1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium

C19H22NS+ — CID 6947800

IUPAC1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
SMILESc1ccc2c(c1)C[C@H]([NH+]1CCCCC1)c1ccccc1S2
InChIInChI=1S/C19H21NS/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19/h2-5,8-11,17H,1,6-7,12-14H2/p+1/t17-/m0/s1
InChIKeyUTNUUYXIIWEJCI-KRWDZBQOSA-O
MW296.46 g/mol
LogP3.50
Rot. Bonds1

About 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium

1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium (PubChem CID 6947800) has the molecular formula C19H22NS+ and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium.

Molecular Properties

Compound Name1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
PubChem CID6947800
Molecular FormulaC19H22NS+
Molecular Weight296.46 g/mol
Exact Mass296.15
IUPAC Name1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
SMILESc1ccc2c(c1)C[C@H]([NH+]1CCCCC1)c1ccccc1S2
InChIInChI=1S/C19H21NS/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19/h2-5,8-11,17H,1,6-7,12-14H2/p+1/t17-/m0/s1
InChIKeyUTNUUYXIIWEJCI-KRWDZBQOSA-O
XLogP3.50
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

Analyze 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium with MolForge

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Related Compounds

1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium
CID 6947921
1-[(5R)-1-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine-1,4-diium
CID 6947977
(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
CID 86310640
ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
CID 90870918
N,N-dimethyl-11,12-dihydro-10H-benzo[b][1]benzothiocin-11-amine;hydrochloride
CID 19864647
(4R)-4-(azepan-1-ium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9168726
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-1-ium chloride
CID 139123998
(2S)-2-[(2S)-2,3-dihydro-1-benzothiophen-2-yl]-2,3-dihydro-1-benzothiophene
CID 11149916
5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine
CID 18787012
(Z)-4-hydroxy-4-oxobut-2-enoate;5-(4-methylpiperazin-1-ium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 6434061
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 3038760
5-hydroxy-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 154099953

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium?
The IUPAC name of 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium (CID 6947800) is 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium.
What is the SMILES notation for 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium?
The canonical SMILES for 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium is c1ccc2c(c1)C[C@H]([NH+]1CCCCC1)c1ccccc1S2.
What is the InChIKey of 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium?
The InChIKey is UTNUUYXIIWEJCI-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H21NS/c1-6-12-20(13-7-1)17-14-15-8-2-4-10-18(15)21-19-11-5-3-9-16(17)19/h2-5,8-11,17H,1,6-7,12-14H2/p+1/t17-/m0/s1.
What are the key properties of 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium?
1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium has a molecular weight of 296.46 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium is sourced from PubChem (CID 6947800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).