S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate

C30H36OS5 — CID 101498885

IUPACS-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCSC(C)=O)s4)s3)s2)s1
InChIInChI=1S/C30H36OS5/c1-3-4-5-8-11-23-13-15-25(33-23)27-17-19-29(35-27)30-20-18-28(36-30)26-16-14-24(34-26)12-9-6-7-10-21-32-22(2)31/h13-20H,3-12,21H2,1-2H3
InChIKeyMLDZXRVFQXFOHW-UHFFFAOYSA-N
MW572.95 g/mol
LogP11.44
Rot. Bonds15

About S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate

S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate (PubChem CID 101498885) has the molecular formula C30H36OS5 and a molecular weight of 572.95 g/mol. Its IUPAC name is S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
PubChem CID101498885
Molecular FormulaC30H36OS5
Molecular Weight572.95 g/mol
Exact Mass572.14
IUPAC NameS-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCSC(C)=O)s4)s3)s2)s1
InChIInChI=1S/C30H36OS5/c1-3-4-5-8-11-23-13-15-25(33-23)27-17-19-29(35-27)30-20-18-28(36-30)26-16-14-24(34-26)12-9-6-7-10-21-32-22(2)31/h13-20H,3-12,21H2,1-2H3
InChIKeyMLDZXRVFQXFOHW-UHFFFAOYSA-N
XLogP11.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate?
The IUPAC name of S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate (CID 101498885) is S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate?
The canonical SMILES for S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCCSC(C)=O)s4)s3)s2)s1.
What is the InChIKey of S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate?
The InChIKey is MLDZXRVFQXFOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36OS5/c1-3-4-5-8-11-23-13-15-25(33-23)27-17-19-29(35-27)30-20-18-28(36-30)26-16-14-24(34-26)12-9-6-7-10-21-32-22(2)31/h13-20H,3-12,21H2,1-2H3.
What are the key properties of S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate?
S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate has a molecular weight of 572.95 g/mol, XLogP of 11.44, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]hexyl] ethanethioate is sourced from PubChem (CID 101498885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).