1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine

C18H21NS2 — CID 79205934

IUPAC1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCC2Cc3ccccc3S2)c1
InChIInChI=1S/C18H21NS2/c1-13(19-2)14-7-5-8-16(10-14)20-12-17-11-15-6-3-4-9-18(15)21-17/h3-10,13,17,19H,11-12H2,1-2H3
InChIKeyPYKJYGYECBJAFF-UHFFFAOYSA-N
MW315.51 g/mol
LogP4.78
Rot. Bonds5

About 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine

1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 79205934) has the molecular formula C18H21NS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
PubChem CID79205934
Molecular FormulaC18H21NS2
Molecular Weight315.51 g/mol
Exact Mass315.11
IUPAC Name1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
SMILESCNC(C)c1cccc(SCC2Cc3ccccc3S2)c1
InChIInChI=1S/C18H21NS2/c1-13(19-2)14-7-5-8-16(10-14)20-12-17-11-15-6-3-4-9-18(15)21-17/h3-10,13,17,19H,11-12H2,1-2H3
InChIKeyPYKJYGYECBJAFF-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine (CID 79205934) is 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine is CNC(C)c1cccc(SCC2Cc3ccccc3S2)c1.
What is the InChIKey of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is PYKJYGYECBJAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS2/c1-13(19-2)14-7-5-8-16(10-14)20-12-17-11-15-6-3-4-9-18(15)21-17/h3-10,13,17,19H,11-12H2,1-2H3.
What are the key properties of 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine?
1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 315.51 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 79205934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).