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

C6H12S4 — CID 11401600

IUPAC[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS)CS1
InChIInChI=1S/C6H12S4/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2
InChIKeyCOYTVZAYDAIHDK-UHFFFAOYSA-N
MW212.43 g/mol
LogP2.06
Rot. Bonds2

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

[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol (PubChem CID 11401600) has the molecular formula C6H12S4 and a molecular weight of 212.43 g/mol. Its IUPAC name is [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Name[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
PubChem CID11401600
Molecular FormulaC6H12S4
Molecular Weight212.43 g/mol
Exact Mass211.98
IUPAC Name[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS)CS1
InChIInChI=1S/C6H12S4/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2
InChIKeyCOYTVZAYDAIHDK-UHFFFAOYSA-N
XLogP2.06
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The IUPAC name of [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol (CID 11401600) is [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol is SCC1CSC(CS)CS1.
What is the InChIKey of [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The InChIKey is COYTVZAYDAIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S4/c7-1-5-3-10-6(2-8)4-9-5/h5-8H,1-4H2.
What are the key properties of [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol has a molecular weight of 212.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 11401600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).