2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene

C14H20S2 — CID 107754265

IUPAC2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
SMILESCC(C)C(C)SCC1Cc2ccccc2S1
InChIInChI=1S/C14H20S2/c1-10(2)11(3)15-9-13-8-12-6-4-5-7-14(12)16-13/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyFTESUDSOAMAFHB-UHFFFAOYSA-N
MW252.45 g/mol
LogP4.48
Rot. Bonds4

About 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene

2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene (PubChem CID 107754265) has the molecular formula C14H20S2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
PubChem CID107754265
Molecular FormulaC14H20S2
Molecular Weight252.45 g/mol
Exact Mass252.10
IUPAC Name2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
SMILESCC(C)C(C)SCC1Cc2ccccc2S1
InChIInChI=1S/C14H20S2/c1-10(2)11(3)15-9-13-8-12-6-4-5-7-14(12)16-13/h4-7,10-11,13H,8-9H2,1-3H3
InChIKeyFTESUDSOAMAFHB-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene (CID 107754265) is 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene is CC(C)C(C)SCC1Cc2ccccc2S1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is FTESUDSOAMAFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S2/c1-10(2)11(3)15-9-13-8-12-6-4-5-7-14(12)16-13/h4-7,10-11,13H,8-9H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene?
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 252.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 107754265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).