3-propylsulfanylpropane-1,1-dithiol

C6H14S3 — CID 59449399

IUPAC3-propylsulfanylpropane-1,1-dithiol
SMILESCCCSCCC(S)S
InChIInChI=1S/C6H14S3/c1-2-4-9-5-3-6(7)8/h6-8H,2-5H2,1H3
InChIKeyIKTXSGRKKHJWIV-UHFFFAOYSA-N
MW182.38 g/mol
LogP2.71
Rot. Bonds5

About 3-propylsulfanylpropane-1,1-dithiol

3-propylsulfanylpropane-1,1-dithiol (PubChem CID 59449399) has the molecular formula C6H14S3 and a molecular weight of 182.38 g/mol. Its IUPAC name is 3-propylsulfanylpropane-1,1-dithiol.

Molecular Properties

Compound Name3-propylsulfanylpropane-1,1-dithiol
PubChem CID59449399
Molecular FormulaC6H14S3
Molecular Weight182.38 g/mol
Exact Mass182.03
IUPAC Name3-propylsulfanylpropane-1,1-dithiol
SMILESCCCSCCC(S)S
InChIInChI=1S/C6H14S3/c1-2-4-9-5-3-6(7)8/h6-8H,2-5H2,1H3
InChIKeyIKTXSGRKKHJWIV-UHFFFAOYSA-N
XLogP2.71
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanylpropane-1,1-dithiol?
The IUPAC name of 3-propylsulfanylpropane-1,1-dithiol (CID 59449399) is 3-propylsulfanylpropane-1,1-dithiol.
What is the SMILES notation for 3-propylsulfanylpropane-1,1-dithiol?
The canonical SMILES for 3-propylsulfanylpropane-1,1-dithiol is CCCSCCC(S)S.
What is the InChIKey of 3-propylsulfanylpropane-1,1-dithiol?
The InChIKey is IKTXSGRKKHJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S3/c1-2-4-9-5-3-6(7)8/h6-8H,2-5H2,1H3.
What are the key properties of 3-propylsulfanylpropane-1,1-dithiol?
3-propylsulfanylpropane-1,1-dithiol has a molecular weight of 182.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanylpropane-1,1-dithiol is sourced from PubChem (CID 59449399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).