[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol

C15H20S5 — CID 163734629

IUPAC[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol
SMILESCCC1CSC(c2ccc(C3SCC(CS)S3)cc2)S1
InChIInChI=1S/C15H20S5/c1-2-12-8-17-14(19-12)10-3-5-11(6-4-10)15-18-9-13(7-16)20-15/h3-6,12-16H,2,7-9H2,1H3
InChIKeyLCMUQLJUTGMSQD-UHFFFAOYSA-N
MW360.66 g/mol
LogP5.72
Rot. Bonds4

About [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol

[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol (PubChem CID 163734629) has the molecular formula C15H20S5 and a molecular weight of 360.66 g/mol. Its IUPAC name is [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol
PubChem CID163734629
Molecular FormulaC15H20S5
Molecular Weight360.66 g/mol
Exact Mass360.02
IUPAC Name[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol
SMILESCCC1CSC(c2ccc(C3SCC(CS)S3)cc2)S1
InChIInChI=1S/C15H20S5/c1-2-12-8-17-14(19-12)10-3-5-11(6-4-10)15-18-9-13(7-16)20-15/h3-6,12-16H,2,7-9H2,1H3
InChIKeyLCMUQLJUTGMSQD-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.66
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol?
The IUPAC name of [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol (CID 163734629) is [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol.
What is the SMILES notation for [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol?
The canonical SMILES for [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol is CCC1CSC(c2ccc(C3SCC(CS)S3)cc2)S1.
What is the InChIKey of [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol?
The InChIKey is LCMUQLJUTGMSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S5/c1-2-12-8-17-14(19-12)10-3-5-11(6-4-10)15-18-9-13(7-16)20-15/h3-6,12-16H,2,7-9H2,1H3.
What are the key properties of [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol?
[2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol has a molecular weight of 360.66 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethyl-1,3-dithiolan-2-yl)phenyl]-1,3-dithiolan-4-yl]methanethiol is sourced from PubChem (CID 163734629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).