2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone

C17H24OS2 — CID 167560649

IUPAC2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone
SMILESCCCCSc1c(CC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C17H24OS2/c1-2-3-10-19-17-13-6-4-5-7-15(13)20-16(17)11-14(18)12-8-9-12/h12H,2-11H2,1H3
InChIKeyDPNFKZRPSWHCJI-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.04
Rot. Bonds7

About 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone

2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone (PubChem CID 167560649) has the molecular formula C17H24OS2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone.

Molecular Properties

Compound Name2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone
PubChem CID167560649
Molecular FormulaC17H24OS2
Molecular Weight308.51 g/mol
Exact Mass308.13
IUPAC Name2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone
SMILESCCCCSc1c(CC(=O)C2CC2)sc2c1CCCC2
InChIInChI=1S/C17H24OS2/c1-2-3-10-19-17-13-6-4-5-7-15(13)20-16(17)11-14(18)12-8-9-12/h12H,2-11H2,1H3
InChIKeyDPNFKZRPSWHCJI-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone?
The IUPAC name of 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone (CID 167560649) is 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone.
What is the SMILES notation for 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone?
The canonical SMILES for 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone is CCCCSc1c(CC(=O)C2CC2)sc2c1CCCC2.
What is the InChIKey of 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone?
The InChIKey is DPNFKZRPSWHCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS2/c1-2-3-10-19-17-13-6-4-5-7-15(13)20-16(17)11-14(18)12-8-9-12/h12H,2-11H2,1H3.
What are the key properties of 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone?
2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone has a molecular weight of 308.51 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfanyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropylethanone is sourced from PubChem (CID 167560649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).