1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol

C8H16S4 — CID 22670248

IUPAC1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol
SMILESCC(S)CSCCC1CSCS1
InChIInChI=1S/C8H16S4/c1-7(9)4-10-3-2-8-5-11-6-12-8/h7-9H,2-6H2,1H3
InChIKeyVVWAWXBLIGFQGQ-UHFFFAOYSA-N
MW240.48 g/mol
LogP3.23
Rot. Bonds5

About 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol

1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol (PubChem CID 22670248) has the molecular formula C8H16S4 and a molecular weight of 240.48 g/mol. Its IUPAC name is 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol.

Molecular Properties

Compound Name1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol
PubChem CID22670248
Molecular FormulaC8H16S4
Molecular Weight240.48 g/mol
Exact Mass240.01
IUPAC Name1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol
SMILESCC(S)CSCCC1CSCS1
InChIInChI=1S/C8H16S4/c1-7(9)4-10-3-2-8-5-11-6-12-8/h7-9H,2-6H2,1H3
InChIKeyVVWAWXBLIGFQGQ-UHFFFAOYSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propan-2-yl] 2-methylprop-2-enethioate
CID 22670182
S-[1-[3-(1,3-dithiolan-4-yl)propylsulfanyl]propan-2-yl] prop-2-enethioate
CID 22670100
4-pentyl-1,3-dithiolane
CID 174302072
S-[3-(1,3-dithiolan-4-yl)propylsulfanylmethyl] prop-2-enethioate
CID 22670176
1-[2-(1,3-dithiolan-2-yl)ethylsulfanyl]propan-2-ol
CID 23389559
2,5-bis[2-(cyclopropylmethylsulfanyl)ethyl]-1,4-dithiane;2,5-bis[2-(cyclopropylmethylsulfanyl)ethylsulfanylmethyl]-1,4-dithiane
CID 91512059
1-[3,3,5-tris(2-sulfanylpropylsulfanyl)pentylsulfanyl]propane-2-thiol
CID 90900971
1,3-dithiolan-4-amine
CID 87304051
2-(1,3-dithiolan-4-yl)acetonitrile
CID 173283012
2-(2-methylpropylsulfanyl)ethylcyclopropane
CID 130718776
1-(1,3,5-trithian-2-yl)ethanethiol
CID 174398696
S-[3-[1-(1,3-dithiolan-4-yl)propan-2-ylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 22670092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol?
The IUPAC name of 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol (CID 22670248) is 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol.
What is the SMILES notation for 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol?
The canonical SMILES for 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol is CC(S)CSCCC1CSCS1.
What is the InChIKey of 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol?
The InChIKey is VVWAWXBLIGFQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S4/c1-7(9)4-10-3-2-8-5-11-6-12-8/h7-9H,2-6H2,1H3.
What are the key properties of 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol?
1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol has a molecular weight of 240.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dithiolan-4-yl)ethylsulfanyl]propane-2-thiol is sourced from PubChem (CID 22670248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).