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

C6H12S4 — CID 87773315

IUPAC[3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
SMILESSCC1SCCSC1CS
InChIInChI=1S/C6H12S4/c7-3-5-6(4-8)10-2-1-9-5/h5-8H,1-4H2
InChIKeyFGXPGNMXPDQBHV-UHFFFAOYSA-N
MW212.43 g/mol
LogP2.06
Rot. Bonds2

About [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol

[3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol (PubChem CID 87773315) has the molecular formula C6H12S4 and a molecular weight of 212.43 g/mol. Its IUPAC name is [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Name[3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
PubChem CID87773315
Molecular FormulaC6H12S4
Molecular Weight212.43 g/mol
Exact Mass211.98
IUPAC Name[3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
SMILESSCC1SCCSC1CS
InChIInChI=1S/C6H12S4/c7-3-5-6(4-8)10-2-1-9-5/h5-8H,1-4H2
InChIKeyFGXPGNMXPDQBHV-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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Related Compounds

1-Propanethiol, 2,3-bis[(2-mercaptoethyl)thio]-
CID 21900456
3,7-Dithia-1,9-nonanedithiol
CID 373740
4,6-Diethyl-1,2,3,5-tetrathiane
CID 529378
2,5-Dimercaptomethyl-1,4-dithiane
CID 11401600
2,5-Dimethyl-1,4-dithiane
CID 51520
1,4-Dithiane, methyl
CID 524173
3-(2-Sulfanylpropylsulfanyl)propane-1,2-dithiol
CID 474206
Mercaptothiane
CID 12335998
4-Thiaheptane-1,7-dithiol
CID 12691712
3-(2-Sulfanylethylsulfanyl)propane-1-thiol
CID 12691713
1,4-Dithiane-2,5-dithiol
CID 21900625
1,3-Dithiane-2-thiol
CID 86258146

Frequently Asked Questions

What is the IUPAC name of [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The IUPAC name of [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol (CID 87773315) is [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol is SCC1SCCSC1CS.
What is the InChIKey of [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The InChIKey is FGXPGNMXPDQBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S4/c7-3-5-6(4-8)10-2-1-9-5/h5-8H,1-4H2.
What are the key properties of [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
[3-(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 [3-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 87773315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).