bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C17H18OS2 — CID 140811828

IUPACbis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18OS2/c18-17(15-9-11-5-1-3-7-13(11)19-15)16-10-12-6-2-4-8-14(12)20-16/h9-10H,1-8H2
InChIKeyLYYOYNQFLAFHHA-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.80
Rot. Bonds2

About bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 140811828) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Namebis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID140811828
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Namebis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCC2)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18OS2/c18-17(15-9-11-5-1-3-7-13(11)19-15)16-10-12-6-2-4-8-14(12)20-16/h9-10H,1-8H2
InChIKeyLYYOYNQFLAFHHA-UHFFFAOYSA-N
XLogP4.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 63492515
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 106655757
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone
CID 43462933
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 65299563
(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463780
(3,4-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43463390
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
cyclobutyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115811385
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-methylphenyl)methanone
CID 43463038

Frequently Asked Questions

What is the IUPAC name of bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 140811828) is bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)c1cc2c(s1)CCCC2.
What is the InChIKey of bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is LYYOYNQFLAFHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS2/c18-17(15-9-11-5-1-3-7-13(11)19-15)16-10-12-6-2-4-8-14(12)20-16/h9-10H,1-8H2.
What are the key properties of bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 302.46 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 140811828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).