1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol

C12H18S6 — CID 87879217

IUPAC1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol
SMILESC=CC(S)C1CSSSC1(C(S)C=C)C(S)C=C
InChIInChI=1S/C12H18S6/c1-4-9(13)8-7-16-18-17-12(8,10(14)5-2)11(15)6-3/h4-6,8-11,13-15H,1-3,7H2
InChIKeyNQUMXZDNGVGCAN-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.84
Rot. Bonds6

About 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol

1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol (PubChem CID 87879217) has the molecular formula C12H18S6 and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol
PubChem CID87879217
Molecular FormulaC12H18S6
Molecular Weight354.68 g/mol
Exact Mass353.97
IUPAC Name1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol
SMILESC=CC(S)C1CSSSC1(C(S)C=C)C(S)C=C
InChIInChI=1S/C12H18S6/c1-4-9(13)8-7-16-18-17-12(8,10(14)5-2)11(15)6-3/h4-6,8-11,13-15H,1-3,7H2
InChIKeyNQUMXZDNGVGCAN-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol?
The IUPAC name of 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol (CID 87879217) is 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol.
What is the SMILES notation for 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol?
The canonical SMILES for 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol is C=CC(S)C1CSSSC1(C(S)C=C)C(S)C=C.
What is the InChIKey of 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol?
The InChIKey is NQUMXZDNGVGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S6/c1-4-9(13)8-7-16-18-17-12(8,10(14)5-2)11(15)6-3/h4-6,8-11,13-15H,1-3,7H2.
What are the key properties of 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol?
1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol has a molecular weight of 354.68 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(1-sulfanylprop-2-enyl)trithian-5-yl]prop-2-ene-1-thiol is sourced from PubChem (CID 87879217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).