4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol

C12H19NOS — CID 62839946

IUPAC4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
SMILESOCCCCNC1CCCc2sccc21
InChIInChI=1S/C12H19NOS/c14-8-2-1-7-13-11-4-3-5-12-10(11)6-9-15-12/h6,9,11,13-14H,1-5,7-8H2
InChIKeyBUNFYZLZARUUAB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.49
Rot. Bonds5

About 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol (PubChem CID 62839946) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
PubChem CID62839946
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
SMILESOCCCCNC1CCCc2sccc21
InChIInChI=1S/C12H19NOS/c14-8-2-1-7-13-11-4-3-5-12-10(11)6-9-15-12/h6,9,11,13-14H,1-5,7-8H2
InChIKeyBUNFYZLZARUUAB-UHFFFAOYSA-N
XLogP2.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1,4-diamine
CID 55121812
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122196
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840199
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
N,N-dimethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 55122297
3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]pentan-3-ol
CID 65108449
[1-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]cyclopropyl]methanol
CID 81343397
1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]butyl]pyridin-2-one
CID 97230970
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol (CID 62839946) is 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol is OCCCCNC1CCCc2sccc21.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol?
The InChIKey is BUNFYZLZARUUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c14-8-2-1-7-13-11-4-3-5-12-10(11)6-9-15-12/h6,9,11,13-14H,1-5,7-8H2.
What are the key properties of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol?
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol is sourced from PubChem (CID 62839946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).