[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol

C24H44S16Sn — CID 59426577

IUPAC[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS[Sn](SCC2CSC(CS)CS2)(SCC2CSC(CS)CS2)SCC2CSC(CS)CS2)CS1
InChIInChI=1S/4C6H12S4.Sn/c4*7-1-5-3-10-6(2-8)4-9-5;/h4*5-8H,1-4H2;/q;;;;+4/p-4
InChIKeyCLEWQQKGQHHXTM-UHFFFAOYSA-J
MW964.40 g/mol
LogP8.94
Rot. Bonds16

About [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol

[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol (PubChem CID 59426577) has the molecular formula C24H44S16Sn and a molecular weight of 964.40 g/mol. Its IUPAC name is [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Name[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
PubChem CID59426577
Molecular FormulaC24H44S16Sn
Molecular Weight964.40 g/mol
Exact Mass963.80
IUPAC Name[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS[Sn](SCC2CSC(CS)CS2)(SCC2CSC(CS)CS2)SCC2CSC(CS)CS2)CS1
InChIInChI=1S/4C6H12S4.Sn/c4*7-1-5-3-10-6(2-8)4-9-5;/h4*5-8H,1-4H2;/q;;;;+4/p-4
InChIKeyCLEWQQKGQHHXTM-UHFFFAOYSA-J
XLogP8.94
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.40
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The IUPAC name of [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol (CID 59426577) is [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol is SCC1CSC(CS[Sn](SCC2CSC(CS)CS2)(SCC2CSC(CS)CS2)SCC2CSC(CS)CS2)CS1.
What is the InChIKey of [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
The InChIKey is CLEWQQKGQHHXTM-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H12S4.Sn/c4*7-1-5-3-10-6(2-8)4-9-5;/h4*5-8H,1-4H2;/q;;;;+4/p-4.
What are the key properties of [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol?
[5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol has a molecular weight of 964.40 g/mol, XLogP of 8.94, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tris[[5-(sulfanylmethyl)-1,4-dithian-2-yl]methylsulfanyl]stannylsulfanylmethyl]-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 59426577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).