2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H20BrNS2 — CID 82690367

IUPAC2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1(CNC2CCCc3sc(Br)cc32)CCCS1
InChIInChI=1S/C14H20BrNS2/c1-14(6-3-7-17-14)9-16-11-4-2-5-12-10(11)8-13(15)18-12/h8,11,16H,2-7,9H2,1H3
InChIKeySXQVISBAARLTCT-UHFFFAOYSA-N
MW346.36 g/mol
LogP4.76
Rot. Bonds3

About 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690367) has the molecular formula C14H20BrNS2 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690367
Molecular FormulaC14H20BrNS2
Molecular Weight346.36 g/mol
Exact Mass345.02
IUPAC Name2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1(CNC2CCCc3sc(Br)cc32)CCCS1
InChIInChI=1S/C14H20BrNS2/c1-14(6-3-7-17-14)9-16-11-4-2-5-12-10(11)8-13(15)18-12/h8,11,16H,2-7,9H2,1H3
InChIKeySXQVISBAARLTCT-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690367) is 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1(CNC2CCCc3sc(Br)cc32)CCCS1.
What is the InChIKey of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SXQVISBAARLTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS2/c1-14(6-3-7-17-14)9-16-11-4-2-5-12-10(11)8-13(15)18-12/h8,11,16H,2-7,9H2,1H3.
What are the key properties of 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 346.36 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-methylthiolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).