2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione

C42H68O4S2 — CID 141353771

IUPAC2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione
SMILESCCCCCCCCCCCCCCCCOc1cc2c(s1)C(=O)C(=O)c1sc(OCCCCCCCCCCCCCCCC)cc1-2
InChIInChI=1S/C42H68O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-37-33-35-36-34-38(48-42(36)40(44)39(43)41(35)47-37)46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyKTWCFZNFBPUSDE-UHFFFAOYSA-N
MW701.14 g/mol
LogP14.58
Rot. Bonds32

About 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione

2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione (PubChem CID 141353771) has the molecular formula C42H68O4S2 and a molecular weight of 701.14 g/mol. Its IUPAC name is 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione.

Molecular Properties

Compound Name2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione
PubChem CID141353771
Molecular FormulaC42H68O4S2
Molecular Weight701.14 g/mol
Exact Mass700.46
IUPAC Name2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione
SMILESCCCCCCCCCCCCCCCCOc1cc2c(s1)C(=O)C(=O)c1sc(OCCCCCCCCCCCCCCCC)cc1-2
InChIInChI=1S/C42H68O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-37-33-35-36-34-38(48-42(36)40(44)39(43)41(35)47-37)46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyKTWCFZNFBPUSDE-UHFFFAOYSA-N
XLogP14.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.14
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione?
The IUPAC name of 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione (CID 141353771) is 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione.
What is the SMILES notation for 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione?
The canonical SMILES for 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione is CCCCCCCCCCCCCCCCOc1cc2c(s1)C(=O)C(=O)c1sc(OCCCCCCCCCCCCCCCC)cc1-2.
What is the InChIKey of 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione?
The InChIKey is KTWCFZNFBPUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-45-37-33-35-36-34-38(48-42(36)40(44)39(43)41(35)47-37)46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione?
2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione has a molecular weight of 701.14 g/mol, XLogP of 14.58, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione is sourced from PubChem (CID 141353771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).