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

C20H22S16 — CID 88543162

IUPAC[2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC(CS)=C(SCCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C20H22S16/c1-24-13-14(25-2)34-20(33-13)18-31-11(8-23)12(32-18)27-4-5-28-16-15(26-3)35-19(36-16)17-29-9(6-21)10(7-22)30-17/h21-23H,4-8H2,1-3H3
InChIKeyWOBWUVXANIACLV-UHFFFAOYSA-N
MW775.47 g/mol
LogP12.14
Rot. Bonds11

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

[2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 88543162) has the molecular formula C20H22S16 and a molecular weight of 775.47 g/mol. Its IUPAC name is [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID88543162
Molecular FormulaC20H22S16
Molecular Weight775.47 g/mol
Exact Mass773.73
IUPAC Name[2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC(CS)=C(SCCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1
InChIInChI=1S/C20H22S16/c1-24-13-14(25-2)34-20(33-13)18-31-11(8-23)12(32-18)27-4-5-28-16-15(26-3)35-19(36-16)17-29-9(6-21)10(7-22)30-17/h21-23H,4-8H2,1-3H3
InChIKeyWOBWUVXANIACLV-UHFFFAOYSA-N
XLogP12.14
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.47
LogP ≤ 512.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-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-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 88543162) is [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC(CS)=C(SCCSC3=C(SC)SC(=C4SC(CS)=C(CS)S4)S3)S2)S1.
What is the InChIKey of [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is WOBWUVXANIACLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22S16/c1-24-13-14(25-2)34-20(33-13)18-31-11(8-23)12(32-18)27-4-5-28-16-15(26-3)35-19(36-16)17-29-9(6-21)10(7-22)30-17/h21-23H,4-8H2,1-3H3.
What are the key properties of [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 775.47 g/mol, XLogP of 12.14, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 88543162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).