N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H19NOS — CID 62842320

IUPACN-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1cc2c(s1)CCCC2NCC1CCOC1
InChIInChI=1S/C13H19NOS/c1-2-12(11-5-7-16-13(11)3-1)14-8-10-4-6-15-9-10/h5,7,10,12,14H,1-4,6,8-9H2
InChIKeyRRSFOFDJXYDNGV-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.75
Rot. Bonds3

About N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62842320) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62842320
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1cc2c(s1)CCCC2NCC1CCOC1
InChIInChI=1S/C13H19NOS/c1-2-12(11-5-7-16-13(11)3-1)14-8-10-4-6-15-9-10/h5,7,10,12,14H,1-4,6,8-9H2
InChIKeyRRSFOFDJXYDNGV-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62842320) is N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is c1cc2c(s1)CCCC2NCC1CCOC1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RRSFOFDJXYDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-12(11-5-7-16-13(11)3-1)14-8-10-4-6-15-9-10/h5,7,10,12,14H,1-4,6,8-9H2.
What are the key properties of N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 237.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62842320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).