1,3-dithiane-5-thiol

C4H8S3 — CID 18363967

IUPAC1,3-dithiane-5-thiol
SMILESSC1CSCSC1
InChIInChI=1S/C4H8S3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2
InChIKeyLTNLMEZZBBTSJE-UHFFFAOYSA-N
MW152.31 g/mol
LogP1.72
Rot. Bonds

About 1,3-dithiane-5-thiol

1,3-dithiane-5-thiol (PubChem CID 18363967) has the molecular formula C4H8S3 and a molecular weight of 152.31 g/mol. Its IUPAC name is 1,3-dithiane-5-thiol.

Molecular Properties

Compound Name1,3-dithiane-5-thiol
PubChem CID18363967
Molecular FormulaC4H8S3
Molecular Weight152.31 g/mol
Exact Mass151.98
IUPAC Name1,3-dithiane-5-thiol
SMILESSC1CSCSC1
InChIInChI=1S/C4H8S3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2
InChIKeyLTNLMEZZBBTSJE-UHFFFAOYSA-N
XLogP1.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,3-dithiane-5-thiol?
The IUPAC name of 1,3-dithiane-5-thiol (CID 18363967) is 1,3-dithiane-5-thiol.
What is the SMILES notation for 1,3-dithiane-5-thiol?
The canonical SMILES for 1,3-dithiane-5-thiol is SC1CSCSC1.
What is the InChIKey of 1,3-dithiane-5-thiol?
The InChIKey is LTNLMEZZBBTSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2.
What are the key properties of 1,3-dithiane-5-thiol?
1,3-dithiane-5-thiol has a molecular weight of 152.31 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiane-5-thiol is sourced from PubChem (CID 18363967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).