3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol

C15H25NOS2 — CID 103781932

IUPAC3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCC(NCCSCCCO)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H25NOS2/c1-12(16-7-10-18-9-4-8-17)15-11-13-5-2-3-6-14(13)19-15/h11-12,16-17H,2-10H2,1H3
InChIKeyZTPGUEJNJVCIAK-UHFFFAOYSA-N
MW299.51 g/mol
LogP3.39
Rot. Bonds8

About 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol

3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol (PubChem CID 103781932) has the molecular formula C15H25NOS2 and a molecular weight of 299.51 g/mol. Its IUPAC name is 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
PubChem CID103781932
Molecular FormulaC15H25NOS2
Molecular Weight299.51 g/mol
Exact Mass299.14
IUPAC Name3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol
SMILESCC(NCCSCCCO)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H25NOS2/c1-12(16-7-10-18-9-4-8-17)15-11-13-5-2-3-6-14(13)19-15/h11-12,16-17H,2-10H2,1H3
InChIKeyZTPGUEJNJVCIAK-UHFFFAOYSA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethanol
CID 81302192
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethyl]propan-1-amine
CID 115780103
N-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]butan-1-amine
CID 115704845
(2R)-2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]butan-1-ol
CID 103922417
3,3,3-trifluoro-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81344023
N-[3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propyl]methanesulfonamide
CID 103776584
2,2-difluoro-3-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]propan-1-ol
CID 104860583
3-(2-methoxyethoxy)-N-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethyl]propan-1-amine
CID 81302221
(2R)-2-[1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethylamino]butan-1-ol
CID 103922540
N-(2-pyridin-4-ylethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 81343232
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 103767820
2-[[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 81339392

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol (CID 103781932) is 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol is CC(NCCSCCCO)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is ZTPGUEJNJVCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS2/c1-12(16-7-10-18-9-4-8-17)15-11-13-5-2-3-6-14(13)19-15/h11-12,16-17H,2-10H2,1H3.
What are the key properties of 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol?
3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 299.51 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103781932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).