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

C10H12S8 — CID 15307657

IUPAC[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC(CS)=C(CS)S2)S1
InChIInChI=1S/C10H12S8/c1-13-7-8(14-2)18-10(17-7)9-15-5(3-11)6(4-12)16-9/h11-12H,3-4H2,1-2H3
InChIKeyIJTCRUWQIAISAS-UHFFFAOYSA-N
MW388.74 g/mol
LogP6.00
Rot. Bonds4

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

[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (PubChem CID 15307657) has the molecular formula C10H12S8 and a molecular weight of 388.74 g/mol. Its IUPAC name is [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
PubChem CID15307657
Molecular FormulaC10H12S8
Molecular Weight388.74 g/mol
Exact Mass387.87
IUPAC Name[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol
SMILESCSC1=C(SC)SC(=C2SC(CS)=C(CS)S2)S1
InChIInChI=1S/C10H12S8/c1-13-7-8(14-2)18-10(17-7)9-15-5(3-11)6(4-12)16-9/h11-12H,3-4H2,1-2H3
InChIKeyIJTCRUWQIAISAS-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.74
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The IUPAC name of [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol (CID 15307657) is [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol.
What is the SMILES notation for [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The canonical SMILES for [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is CSC1=C(SC)SC(=C2SC(CS)=C(CS)S2)S1.
What is the InChIKey of [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
The InChIKey is IJTCRUWQIAISAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S8/c1-13-7-8(14-2)18-10(17-7)9-15-5(3-11)6(4-12)16-9/h11-12H,3-4H2,1-2H3.
What are the key properties of [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol?
[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol has a molecular weight of 388.74 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-5-(sulfanylmethyl)-1,3-dithiol-4-yl]methanethiol is sourced from PubChem (CID 15307657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).