4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol

C14H18Cl3NOS — CID 168764185

IUPAC4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
SMILESCCNC(CC(Cl)(Cl)Cl)C(O)c1ccc2c(c1)SCC2
InChIInChI=1S/C14H18Cl3NOS/c1-2-18-11(8-14(15,16)17)13(19)10-4-3-9-5-6-20-12(9)7-10/h3-4,7,11,13,18-19H,2,5-6,8H2,1H3
InChIKeyXKWOHRJKSPYYMT-UHFFFAOYSA-N
MW354.73 g/mol
LogP4.11
Rot. Bonds5

About 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol

4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol (PubChem CID 168764185) has the molecular formula C14H18Cl3NOS and a molecular weight of 354.73 g/mol. Its IUPAC name is 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
PubChem CID168764185
Molecular FormulaC14H18Cl3NOS
Molecular Weight354.73 g/mol
Exact Mass353.02
IUPAC Name4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
SMILESCCNC(CC(Cl)(Cl)Cl)C(O)c1ccc2c(c1)SCC2
InChIInChI=1S/C14H18Cl3NOS/c1-2-18-11(8-14(15,16)17)13(19)10-4-3-9-5-6-20-12(9)7-10/h3-4,7,11,13,18-19H,2,5-6,8H2,1H3
InChIKeyXKWOHRJKSPYYMT-UHFFFAOYSA-N
XLogP4.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.73
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)propan-1-ol
CID 168764187
4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
CID 168763926
1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
CID 168763849
1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
CID 168764178
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one
CID 168764045
2-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylpent-1-en-3-amine
CID 168764138
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(ethylamino)-4-hydroxybutanoate
CID 82348869
2-(3,4-dihydro-2H-thiochromen-7-yl)propan-1-ol
CID 117298054
2-cyclobutyl-1-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)ethanol
CID 168764081
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,1-difluoro-N-methylpropan-2-amine
CID 168764150
2-(ethylamino)-1-(4-propan-2-ylphenyl)butan-1-ol
CID 82312822
2-(ethylamino)-1-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82315086

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol?
The IUPAC name of 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol (CID 168764185) is 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol.
What is the SMILES notation for 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol?
The canonical SMILES for 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol is CCNC(CC(Cl)(Cl)Cl)C(O)c1ccc2c(c1)SCC2.
What is the InChIKey of 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol?
The InChIKey is XKWOHRJKSPYYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NOS/c1-2-18-11(8-14(15,16)17)13(19)10-4-3-9-5-6-20-12(9)7-10/h3-4,7,11,13,18-19H,2,5-6,8H2,1H3.
What are the key properties of 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol?
4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol has a molecular weight of 354.73 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol is sourced from PubChem (CID 168764185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).