2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol

C12H19NOS — CID 50970832

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
SMILESCC(CO)NCc1csc2c1CCCC2
InChIInChI=1S/C12H19NOS/c1-9(7-14)13-6-10-8-15-12-5-3-2-4-11(10)12/h8-9,13-14H,2-7H2,1H3
InChIKeyKYVQGPCPYKLICM-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.10
Rot. Bonds4

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol

2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol (PubChem CID 50970832) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
PubChem CID50970832
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
SMILESCC(CO)NCc1csc2c1CCCC2
InChIInChI=1S/C12H19NOS/c1-9(7-14)13-6-10-8-15-12-5-3-2-4-11(10)12/h8-9,13-14H,2-7H2,1H3
InChIKeyKYVQGPCPYKLICM-UHFFFAOYSA-N
XLogP2.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol (CID 50970832) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol is CC(CO)NCc1csc2c1CCCC2.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
The InChIKey is KYVQGPCPYKLICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(7-14)13-6-10-8-15-12-5-3-2-4-11(10)12/h8-9,13-14H,2-7H2,1H3.
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethylamino)propan-1-ol is sourced from PubChem (CID 50970832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).