bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane

C24H27ClO4S2 — CID 158941797

IUPACbis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane
SMILESC.C.CCc1ccc2cc(Cl)sc2c1.CCc1ccc2ccsc2c1.O=C=O.O=C=O
InChIInChI=1S/C10H9ClS.C10H10S.2CO2.2CH4/c1-2-7-3-4-8-6-10(11)12-9(8)5-7;1-2-8-3-4-9-5-6-11-10(9)7-8;2*2-1-3;;/h3-6H,2H2,1H3;3-7H,2H2,1H3;;;2*1H4
InChIKeyJKINSAXYWAURJV-UHFFFAOYSA-N
MW479.06 g/mol
LogP7.69
Rot. Bonds2

About bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane

bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane (PubChem CID 158941797) has the molecular formula C24H27ClO4S2 and a molecular weight of 479.06 g/mol. Its IUPAC name is bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane.

Molecular Properties

Compound Namebis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane
PubChem CID158941797
Molecular FormulaC24H27ClO4S2
Molecular Weight479.06 g/mol
Exact Mass478.10
IUPAC Namebis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane
SMILESC.C.CCc1ccc2cc(Cl)sc2c1.CCc1ccc2ccsc2c1.O=C=O.O=C=O
InChIInChI=1S/C10H9ClS.C10H10S.2CO2.2CH4/c1-2-7-3-4-8-6-10(11)12-9(8)5-7;1-2-8-3-4-9-5-6-11-10(9)7-8;2*2-1-3;;/h3-6H,2H2,1H3;3-7H,2H2,1H3;;;2*1H4
InChIKeyJKINSAXYWAURJV-UHFFFAOYSA-N
XLogP7.69
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane?
The IUPAC name of bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane (CID 158941797) is bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane.
What is the SMILES notation for bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane?
The canonical SMILES for bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane is C.C.CCc1ccc2cc(Cl)sc2c1.CCc1ccc2ccsc2c1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane?
The InChIKey is JKINSAXYWAURJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS.C10H10S.2CO2.2CH4/c1-2-7-3-4-8-6-10(11)12-9(8)5-7;1-2-8-3-4-9-5-6-11-10(9)7-8;2*2-1-3;;/h3-6H,2H2,1H3;3-7H,2H2,1H3;;;2*1H4.
What are the key properties of bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane?
bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane has a molecular weight of 479.06 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane is sourced from PubChem (CID 158941797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).