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

C19H22S16 — CID 88860464

IUPAC[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SCC(CS)(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C19H22S16/c1-23-11-12(24-2)32-16(31-11)15-26-7-19(6-22,35-15)28-8-27-14-13(25-3)33-18(34-14)17-29-9(4-20)10(5-21)30-17/h20-22H,4-8H2,1-3H3
InChIKeyOJNQFNBSFVRVPY-UHFFFAOYSA-N
MW763.46 g/mol
LogP11.62
Rot. Bonds10

About [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88860464) has the molecular formula C19H22S16 and a molecular weight of 763.46 g/mol. Its IUPAC name is [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88860464
Molecular FormulaC19H22S16
Molecular Weight763.46 g/mol
Exact Mass761.73
IUPAC Name[2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SCC(CS)(SCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C19H22S16/c1-23-11-12(24-2)32-16(31-11)15-26-7-19(6-22,35-15)28-8-27-14-13(25-3)33-18(34-14)17-29-9(4-20)10(5-21)30-17/h20-22H,4-8H2,1-3H3
InChIKeyOJNQFNBSFVRVPY-UHFFFAOYSA-N
XLogP11.62
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.46
LogP ≤ 511.62
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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88860464) is [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-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]-4-(sulfanylmethyl)-1,3-dithiolan-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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SCC(CS)(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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is OJNQFNBSFVRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22S16/c1-23-11-12(24-2)32-16(31-11)15-26-7-19(6-22,35-15)28-8-27-14-13(25-3)33-18(34-14)17-29-9(4-20)10(5-21)30-17/h20-22H,4-8H2,1-3H3.
What are the key properties of [2-[4-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(sulfanylmethyl)-1,3-dithiolan-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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 763.46 g/mol, XLogP of 11.62, 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]-4-(sulfanylmethyl)-1,3-dithiolan-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88860464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).