1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol

C12H22S5 — CID 20768458

IUPAC1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol
SMILESC=CCSCC(S)CSCC(S)CSCC=C
InChIInChI=1S/C12H22S5/c1-3-5-15-7-11(13)9-17-10-12(14)8-16-6-4-2/h3-4,11-14H,1-2,5-10H2
InChIKeyJJKREVYYEUZDFU-UHFFFAOYSA-N
MW326.64 g/mol
LogP4.15
Rot. Bonds12

About 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol

1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol (PubChem CID 20768458) has the molecular formula C12H22S5 and a molecular weight of 326.64 g/mol. Its IUPAC name is 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol.

Molecular Properties

Compound Name1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol
PubChem CID20768458
Molecular FormulaC12H22S5
Molecular Weight326.64 g/mol
Exact Mass326.03
IUPAC Name1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol
SMILESC=CCSCC(S)CSCC(S)CSCC=C
InChIInChI=1S/C12H22S5/c1-3-5-15-7-11(13)9-17-10-12(14)8-16-6-4-2/h3-4,11-14H,1-2,5-10H2
InChIKeyJJKREVYYEUZDFU-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol?
The IUPAC name of 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol (CID 20768458) is 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol.
What is the SMILES notation for 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol?
The canonical SMILES for 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol is C=CCSCC(S)CSCC(S)CSCC=C.
What is the InChIKey of 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol?
The InChIKey is JJKREVYYEUZDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S5/c1-3-5-15-7-11(13)9-17-10-12(14)8-16-6-4-2/h3-4,11-14H,1-2,5-10H2.
What are the key properties of 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol?
1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol has a molecular weight of 326.64 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfanyl-3-(3-prop-2-enylsulfanyl-2-sulfanylpropyl)sulfanylpropane-2-thiol is sourced from PubChem (CID 20768458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).