dithiane-3-thiol

C4H8S3 — CID 91403742

IUPACdithiane-3-thiol
SMILESSC1CCCSS1
InChIInChI=1S/C4H8S3/c5-4-2-1-3-6-7-4/h4-5H,1-3H2
InChIKeyVPFYGIALTRUBPF-UHFFFAOYSA-N
MW152.31 g/mol
LogP2.42
Rot. Bonds

About dithiane-3-thiol

dithiane-3-thiol (PubChem CID 91403742) has the molecular formula C4H8S3 and a molecular weight of 152.31 g/mol. Its IUPAC name is dithiane-3-thiol.

Molecular Properties

Compound Namedithiane-3-thiol
PubChem CID91403742
Molecular FormulaC4H8S3
Molecular Weight152.31 g/mol
Exact Mass151.98
IUPAC Namedithiane-3-thiol
SMILESSC1CCCSS1
InChIInChI=1S/C4H8S3/c5-4-2-1-3-6-7-4/h4-5H,1-3H2
InChIKeyVPFYGIALTRUBPF-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dithiane-3-thiol?
The IUPAC name of dithiane-3-thiol (CID 91403742) is dithiane-3-thiol.
What is the SMILES notation for dithiane-3-thiol?
The canonical SMILES for dithiane-3-thiol is SC1CCCSS1.
What is the InChIKey of dithiane-3-thiol?
The InChIKey is VPFYGIALTRUBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S3/c5-4-2-1-3-6-7-4/h4-5H,1-3H2.
What are the key properties of dithiane-3-thiol?
dithiane-3-thiol has a molecular weight of 152.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dithiane-3-thiol is sourced from PubChem (CID 91403742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).