2,2-bis(methylsulfanyl)-1,3-dithiane

C6H12S4 — CID 10921827

IUPAC2,2-bis(methylsulfanyl)-1,3-dithiane
SMILESCSC1(SC)SCCCS1
InChIInChI=1S/C6H12S4/c1-7-6(8-2)9-4-3-5-10-6/h3-5H2,1-2H3
InChIKeyUVLVDJUPFCUFQB-UHFFFAOYSA-N
MW212.43 g/mol
LogP3.19
Rot. Bonds2

About 2,2-bis(methylsulfanyl)-1,3-dithiane

2,2-bis(methylsulfanyl)-1,3-dithiane (PubChem CID 10921827) has the molecular formula C6H12S4 and a molecular weight of 212.43 g/mol. Its IUPAC name is 2,2-bis(methylsulfanyl)-1,3-dithiane.

Molecular Properties

Compound Name2,2-bis(methylsulfanyl)-1,3-dithiane
PubChem CID10921827
Molecular FormulaC6H12S4
Molecular Weight212.43 g/mol
Exact Mass211.98
IUPAC Name2,2-bis(methylsulfanyl)-1,3-dithiane
SMILESCSC1(SC)SCCCS1
InChIInChI=1S/C6H12S4/c1-7-6(8-2)9-4-3-5-10-6/h3-5H2,1-2H3
InChIKeyUVLVDJUPFCUFQB-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methylsulfanyl)-1,3-dithiane?
The IUPAC name of 2,2-bis(methylsulfanyl)-1,3-dithiane (CID 10921827) is 2,2-bis(methylsulfanyl)-1,3-dithiane.
What is the SMILES notation for 2,2-bis(methylsulfanyl)-1,3-dithiane?
The canonical SMILES for 2,2-bis(methylsulfanyl)-1,3-dithiane is CSC1(SC)SCCCS1.
What is the InChIKey of 2,2-bis(methylsulfanyl)-1,3-dithiane?
The InChIKey is UVLVDJUPFCUFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S4/c1-7-6(8-2)9-4-3-5-10-6/h3-5H2,1-2H3.
What are the key properties of 2,2-bis(methylsulfanyl)-1,3-dithiane?
2,2-bis(methylsulfanyl)-1,3-dithiane has a molecular weight of 212.43 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methylsulfanyl)-1,3-dithiane is sourced from PubChem (CID 10921827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).