8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

C14H16FNS — CID 168957075

IUPAC8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCc1c(F)ccc2c3c(sc12)CCN(C)CC3
InChIInChI=1S/C14H16FNS/c1-9-12(15)4-3-11-10-5-7-16(2)8-6-13(10)17-14(9)11/h3-4H,5-8H2,1-2H3
InChIKeyAVUPMBPCJWTVMH-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.38
Rot. Bonds

About 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine

8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (PubChem CID 168957075) has the molecular formula C14H16FNS and a molecular weight of 249.35 g/mol. Its IUPAC name is 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.

Molecular Properties

Compound Name8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
PubChem CID168957075
Molecular FormulaC14H16FNS
Molecular Weight249.35 g/mol
Exact Mass249.10
IUPAC Name8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
SMILESCc1c(F)ccc2c3c(sc12)CCN(C)CC3
InChIInChI=1S/C14H16FNS/c1-9-12(15)4-3-11-10-5-7-16(2)8-6-13(10)17-14(9)11/h3-4H,5-8H2,1-2H3
InChIKeyAVUPMBPCJWTVMH-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine with MolForge

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Related Compounds

7-fluoro-2-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 164872768
9-methoxy-3-methyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine
CID 164872453
17-methyl-17-azatetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2,4,6,8,10,12-heptaene
CID 12566036
5-chloro-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 84669129
5-fluoro-2,4-dimethyl-3H-1,2-benzothiazole
CID 175748514
CID 89043112
CID 89043112
3-ethyl-8-fluoro-7-methyl-1,2,4,5-tetrahydro-[1]benzoselenolo[2,3-d]azepine
CID 176737484
5-ethyl-8-fluoro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 166973712
8-fluoro-2-methyl-5-nitro-3,4-dihydro-1H-isoquinoline
CID 18687398
5-fluoro-2-methyl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 141134359
(6-fluoro-7-methyl-1-benzothiophen-3-yl)methanol
CID 131197619
6-[(E)-2-(3,4-difluorophenyl)prop-1-enyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
CID 59368443

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The IUPAC name of 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine (CID 168957075) is 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine.
What is the SMILES notation for 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The canonical SMILES for 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is Cc1c(F)ccc2c3c(sc12)CCN(C)CC3.
What is the InChIKey of 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
The InChIKey is AVUPMBPCJWTVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNS/c1-9-12(15)4-3-11-10-5-7-16(2)8-6-13(10)17-14(9)11/h3-4H,5-8H2,1-2H3.
What are the key properties of 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine?
8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine has a molecular weight of 249.35 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3,7-dimethyl-1,2,4,5-tetrahydro-[1]benzothiolo[2,3-d]azepine is sourced from PubChem (CID 168957075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).