1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine

C14H17Cl2NS — CID 168763849

IUPAC1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
SMILESC=C(c1ccc2c(c1)SCC2)C(NCC)C(Cl)Cl
InChIInChI=1S/C14H17Cl2NS/c1-3-17-13(14(15)16)9(2)11-5-4-10-6-7-18-12(10)8-11/h4-5,8,13-14,17H,2-3,6-7H2,1H3
InChIKeyZISUVGCRNBFYBO-UHFFFAOYSA-N
MW302.27 g/mol
LogP4.13
Rot. Bonds5

About 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine

1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine (PubChem CID 168763849) has the molecular formula C14H17Cl2NS and a molecular weight of 302.27 g/mol. Its IUPAC name is 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine.

Molecular Properties

Compound Name1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
PubChem CID168763849
Molecular FormulaC14H17Cl2NS
Molecular Weight302.27 g/mol
Exact Mass301.05
IUPAC Name1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
SMILESC=C(c1ccc2c(c1)SCC2)C(NCC)C(Cl)Cl
InChIInChI=1S/C14H17Cl2NS/c1-3-17-13(14(15)16)9(2)11-5-4-10-6-7-18-12(10)8-11/h4-5,8,13-14,17H,2-3,6-7H2,1H3
InChIKeyZISUVGCRNBFYBO-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylpent-1-en-3-amine
CID 168764138
3-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylbut-3-en-2-amine
CID 168764205
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)-3-fluoropropan-1-one
CID 168764045
4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
CID 168763926
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)propan-1-ol
CID 168764187
1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
CID 168764178
4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
CID 168764185
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
7-[5-(3-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
CID 139563181
1-(2,3-dihydro-1-benzothiophen-6-yl)propan-2-amine
CID 117284206
7-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-3,4-dihydro-2H-thiochromene
CID 139563174
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,1-difluoro-N-methylpropan-2-amine
CID 168764150

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine?
The IUPAC name of 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine (CID 168763849) is 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine.
What is the SMILES notation for 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine?
The canonical SMILES for 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine is C=C(c1ccc2c(c1)SCC2)C(NCC)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine?
The InChIKey is ZISUVGCRNBFYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NS/c1-3-17-13(14(15)16)9(2)11-5-4-10-6-7-18-12(10)8-11/h4-5,8,13-14,17H,2-3,6-7H2,1H3.
What are the key properties of 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine?
1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine has a molecular weight of 302.27 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine is sourced from PubChem (CID 168763849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).