methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate

C24H24S3 — CID 157489165

IUPACmethane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate
SMILESC.S=C(CCCc1csc2ccccc12)SCc1ccc2ccccc2c1
InChIInChI=1S/C23H20S3.CH4/c24-23(11-5-8-20-16-25-22-10-4-3-9-21(20)22)26-15-17-12-13-18-6-1-2-7-19(18)14-17;/h1-4,6-7,9-10,12-14,16H,5,8,11,15H2;1H4
InChIKeyBXBIWZFKBGIFJC-UHFFFAOYSA-N
MW408.66 g/mol
LogP8.27
Rot. Bonds6

About methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate

methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate (PubChem CID 157489165) has the molecular formula C24H24S3 and a molecular weight of 408.66 g/mol. Its IUPAC name is methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate.

Molecular Properties

Compound Namemethane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate
PubChem CID157489165
Molecular FormulaC24H24S3
Molecular Weight408.66 g/mol
Exact Mass408.10
IUPAC Namemethane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate
SMILESC.S=C(CCCc1csc2ccccc12)SCc1ccc2ccccc2c1
InChIInChI=1S/C23H20S3.CH4/c24-23(11-5-8-20-16-25-22-10-4-3-9-21(20)22)26-15-17-12-13-18-6-1-2-7-19(18)14-17;/h1-4,6-7,9-10,12-14,16H,5,8,11,15H2;1H4
InChIKeyBXBIWZFKBGIFJC-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate?
The IUPAC name of methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate (CID 157489165) is methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate.
What is the SMILES notation for methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate?
The canonical SMILES for methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate is C.S=C(CCCc1csc2ccccc12)SCc1ccc2ccccc2c1.
What is the InChIKey of methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate?
The InChIKey is BXBIWZFKBGIFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S3.CH4/c24-23(11-5-8-20-16-25-22-10-4-3-9-21(20)22)26-15-17-12-13-18-6-1-2-7-19(18)14-17;/h1-4,6-7,9-10,12-14,16H,5,8,11,15H2;1H4.
What are the key properties of methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate?
methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate has a molecular weight of 408.66 g/mol, XLogP of 8.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;naphthalen-2-ylmethyl 4-(1-benzothiophen-3-yl)butanedithioate is sourced from PubChem (CID 157489165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).