8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine

C23H27NS2 — CID 126613725

IUPAC8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine
SMILESCCCCCCCCNc1ccc2sc3c4cc(C)ccc4sc3c2c1
InChIInChI=1S/C23H27NS2/c1-3-4-5-6-7-8-13-24-17-10-12-21-19(15-17)23-22(26-21)18-14-16(2)9-11-20(18)25-23/h9-12,14-15,24H,3-8,13H2,1-2H3
InChIKeyUPCORVSOCFNSFL-UHFFFAOYSA-N
MW381.61 g/mol
LogP8.35
Rot. Bonds8

About 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine

8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine (PubChem CID 126613725) has the molecular formula C23H27NS2 and a molecular weight of 381.61 g/mol. Its IUPAC name is 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine.

Molecular Properties

Compound Name8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine
PubChem CID126613725
Molecular FormulaC23H27NS2
Molecular Weight381.61 g/mol
Exact Mass381.16
IUPAC Name8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine
SMILESCCCCCCCCNc1ccc2sc3c4cc(C)ccc4sc3c2c1
InChIInChI=1S/C23H27NS2/c1-3-4-5-6-7-8-13-24-17-10-12-21-19(15-17)23-22(26-21)18-14-16(2)9-11-20(18)25-23/h9-12,14-15,24H,3-8,13H2,1-2H3
InChIKeyUPCORVSOCFNSFL-UHFFFAOYSA-N
XLogP8.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine?
The IUPAC name of 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine (CID 126613725) is 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine.
What is the SMILES notation for 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine?
The canonical SMILES for 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine is CCCCCCCCNc1ccc2sc3c4cc(C)ccc4sc3c2c1.
What is the InChIKey of 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine?
The InChIKey is UPCORVSOCFNSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NS2/c1-3-4-5-6-7-8-13-24-17-10-12-21-19(15-17)23-22(26-21)18-14-16(2)9-11-20(18)25-23/h9-12,14-15,24H,3-8,13H2,1-2H3.
What are the key properties of 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine?
8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine has a molecular weight of 381.61 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-octyl-[1]benzothiolo[3,2-b][1]benzothiol-3-amine is sourced from PubChem (CID 126613725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).