[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

C19H20S16 — CID 88543158

IUPAC[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC(CS)=C(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C19H20S16/c1-23-12-13(24-2)33-19(32-12)17-30-10(6-22)11(31-17)26-7-27-15-14(25-3)34-18(35-15)16-28-8(4-20)9(5-21)29-16/h20-22H,4-7H2,1-3H3
InChIKeyRBAJBIOWVYXJAC-UHFFFAOYSA-N
MW761.44 g/mol
LogP12.10
Rot. Bonds10

About [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol

[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543158) has the molecular formula C19H20S16 and a molecular weight of 761.44 g/mol. Its IUPAC name is [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543158
Molecular FormulaC19H20S16
Molecular Weight761.44 g/mol
Exact Mass759.71
IUPAC Name[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC(CS)=C(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C19H20S16/c1-23-12-13(24-2)33-19(32-12)17-30-10(6-22)11(31-17)26-7-27-15-14(25-3)34-18(35-15)16-28-8(4-20)9(5-21)29-16/h20-22H,4-7H2,1-3H3
InChIKeyRBAJBIOWVYXJAC-UHFFFAOYSA-N
XLogP12.10
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.44
LogP ≤ 512.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol 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 [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543158) is [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC(CS)=C(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1.
What is the InChIKey of [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is RBAJBIOWVYXJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20S16/c1-23-12-13(24-2)33-19(32-12)17-30-10(6-22)11(31-17)26-7-27-15-14(25-3)34-18(35-15)16-28-8(4-20)9(5-21)29-16/h20-22H,4-7H2,1-3H3.
What are the key properties of [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 761.44 g/mol, XLogP of 12.10, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).