[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium

C16H23ClNO2S+ — CID 143422605

IUPAC[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(C[SH2+])c2CC1
InChIInChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-8-6-11-4-5-14(17)13(10-21)12(11)7-9-18/h4-5,21H,6-10H2,1-3H3/p+1
InChIKeyMJDSGEIEIKPCHN-UHFFFAOYSA-O
MW328.89 g/mol
LogP3.19
Rot. Bonds1

About [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium

[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium (PubChem CID 143422605) has the molecular formula C16H23ClNO2S+ and a molecular weight of 328.89 g/mol. Its IUPAC name is [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium.

Molecular Properties

Compound Name[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
PubChem CID143422605
Molecular FormulaC16H23ClNO2S+
Molecular Weight328.89 g/mol
Exact Mass328.11
IUPAC Name[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(C[SH2+])c2CC1
InChIInChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-8-6-11-4-5-14(17)13(10-21)12(11)7-9-18/h4-5,21H,6-10H2,1-3H3/p+1
InChIKeyMJDSGEIEIKPCHN-UHFFFAOYSA-O
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-chloro-8-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22562129
4-(5-chloro-2-methyl-phenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 57613813
ethyl 6-chloro-1,2,4,5-tetrahydro-3H-3-benzazepine-3-carboxylate
CID 58494950
7-Chloro-1,2,4,5-tetrahydro-benzo[d]azepine-3-carboxylic acid tert-butyl ester
CID 59027952
Tert-butyl 3-(4-chloro-3-methylphenyl)pyrrolidine-1-carboxylate
CID 59593449
3-tert-butoxycarbonyl-7-chloro-6-ethynyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 59787377
Tert-butyl 7-chloro-6-(2-phenylethynyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59787384
tert-butyl N-[5-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)pent-4-ynyl]carbamate
CID 59787395
tert-butyl N-[4-(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)but-3-ynyl]carbamate
CID 59787396
6-Bromomethyl-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 59787403
3-tert-Butoxycarbonyl-7-chloro-6-chloromethyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 59787410
Tert-butyl 6-(carbamimidoylsulfanylmethyl)-7-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822272

Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium?
The IUPAC name of [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium (CID 143422605) is [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium.
What is the SMILES notation for [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium?
The canonical SMILES for [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(C[SH2+])c2CC1.
What is the InChIKey of [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium?
The InChIKey is MJDSGEIEIKPCHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClNO2S/c1-16(2,3)20-15(19)18-8-6-11-4-5-14(17)13(10-21)12(11)7-9-18/h4-5,21H,6-10H2,1-3H3/p+1.
What are the key properties of [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium?
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium has a molecular weight of 328.89 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium is sourced from PubChem (CID 143422605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).