[2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol

C12H16S7 — CID 22602021

IUPAC[2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol
SMILESSCC1CSC(c2cscc2C2SCC(CS)S2)S1
InChIInChI=1S/C12H16S7/c13-1-7-3-16-11(18-7)9-5-15-6-10(9)12-17-4-8(2-14)19-12/h5-8,11-14H,1-4H2
InChIKeyPZNCHLFTPRGCOF-UHFFFAOYSA-N
MW384.73 g/mol
LogP5.30
Rot. Bonds4

About [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol

[2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol (PubChem CID 22602021) has the molecular formula C12H16S7 and a molecular weight of 384.73 g/mol. Its IUPAC name is [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol
PubChem CID22602021
Molecular FormulaC12H16S7
Molecular Weight384.73 g/mol
Exact Mass383.93
IUPAC Name[2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol
SMILESSCC1CSC(c2cscc2C2SCC(CS)S2)S1
InChIInChI=1S/C12H16S7/c13-1-7-3-16-11(18-7)9-5-15-6-10(9)12-17-4-8(2-14)19-12/h5-8,11-14H,1-4H2
InChIKeyPZNCHLFTPRGCOF-UHFFFAOYSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.73
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol?
The IUPAC name of [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol (CID 22602021) is [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol.
What is the SMILES notation for [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol?
The canonical SMILES for [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol is SCC1CSC(c2cscc2C2SCC(CS)S2)S1.
What is the InChIKey of [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol?
The InChIKey is PZNCHLFTPRGCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S7/c13-1-7-3-16-11(18-7)9-5-15-6-10(9)12-17-4-8(2-14)19-12/h5-8,11-14H,1-4H2.
What are the key properties of [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol?
[2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol has a molecular weight of 384.73 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(sulfanylmethyl)-1,3-dithiolan-2-yl]thiophen-3-yl]-1,3-dithiolan-4-yl]methanethiol is sourced from PubChem (CID 22602021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).