ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine

C22H35NS — CID 153377066

IUPACethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine
SMILESC=C(NCCCC)c1c(C)sc2c1CC(C)(C)CC2.C=CC1CC1
InChIInChI=1S/C17H27NS.C5H8/c1-6-7-10-18-12(2)16-13(3)19-15-8-9-17(4,5)11-14(15)16;1-2-5-3-4-5/h18H,2,6-11H2,1,3-5H3;2,5H,1,3-4H2
InChIKeyRUGOKKBQKJBABO-UHFFFAOYSA-N
MW345.60 g/mol
LogP6.51
Rot. Bonds6

About ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine

ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine (PubChem CID 153377066) has the molecular formula C22H35NS and a molecular weight of 345.60 g/mol. Its IUPAC name is ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine.

Molecular Properties

Compound Nameethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine
PubChem CID153377066
Molecular FormulaC22H35NS
Molecular Weight345.60 g/mol
Exact Mass345.25
IUPAC Nameethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine
SMILESC=C(NCCCC)c1c(C)sc2c1CC(C)(C)CC2.C=CC1CC1
InChIInChI=1S/C17H27NS.C5H8/c1-6-7-10-18-12(2)16-13(3)19-15-8-9-17(4,5)11-14(15)16;1-2-5-3-4-5/h18H,2,6-11H2,1,3-5H3;2,5H,1,3-4H2
InChIKeyRUGOKKBQKJBABO-UHFFFAOYSA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;ethenylcyclopropane;N-[1-(2-methyl-5-prop-1-en-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenyl]butan-1-amine
CID 153377094
2-(butanoylamino)-N-butyl-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxamide
CID 146284583
N-(cyclopropylmethyl)-1-(2-methyl-5-propyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethenamine
CID 146284401
N-(5,5-dimethyl-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophen-2-yl)formamide
CID 130239785
5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240126
5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399080
3-but-1-en-2-yl-N-[1-[4-ethyl-2-(methylaminomethyl)phenyl]ethenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-amine
CID 130240192
2-[1-(2-ethenylcyclopenten-1-yl)ethenyl]-3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene
CID 130240250
(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
CID 130398705
1-[2-[2-(aminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130240773
N-butyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 68904040
1-[2-(2-ethylcyclopenten-1-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl]ethanone
CID 130240656

Frequently Asked Questions

What is the IUPAC name of ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
The IUPAC name of ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine (CID 153377066) is ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine.
What is the SMILES notation for ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
The canonical SMILES for ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine is C=C(NCCCC)c1c(C)sc2c1CC(C)(C)CC2.C=CC1CC1.
What is the InChIKey of ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
The InChIKey is RUGOKKBQKJBABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS.C5H8/c1-6-7-10-18-12(2)16-13(3)19-15-8-9-17(4,5)11-14(15)16;1-2-5-3-4-5/h18H,2,6-11H2,1,3-5H3;2,5H,1,3-4H2.
What are the key properties of ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine?
ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine has a molecular weight of 345.60 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenylcyclopropane;N-[1-(2,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-3-yl)ethenyl]butan-1-amine is sourced from PubChem (CID 153377066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).