benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol

C12H18S6 — CID 158410244

IUPACbenzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS)CS1.Sc1cccc(S)c1
InChIInChI=1S/C6H12S4.C6H6S2/c7-1-5-3-10-6(2-8)4-9-5;7-5-2-1-3-6(8)4-5/h5-8H,1-4H2;1-4,7-8H
InChIKeyGZFHOXNWUIUPTA-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.33
Rot. Bonds2

About benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol

benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol (PubChem CID 158410244) has the molecular formula C12H18S6 and a molecular weight of 354.68 g/mol. Its IUPAC name is benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol.

Molecular Properties

Compound Namebenzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
PubChem CID158410244
Molecular FormulaC12H18S6
Molecular Weight354.68 g/mol
Exact Mass353.97
IUPAC Namebenzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol
SMILESSCC1CSC(CS)CS1.Sc1cccc(S)c1
InChIInChI=1S/C6H12S4.C6H6S2/c7-1-5-3-10-6(2-8)4-9-5;7-5-2-1-3-6(8)4-5/h5-8H,1-4H2;1-4,7-8H
InChIKeyGZFHOXNWUIUPTA-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The IUPAC name of benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol (CID 158410244) is benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol.
What is the SMILES notation for benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The canonical SMILES for benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol is SCC1CSC(CS)CS1.Sc1cccc(S)c1.
What is the InChIKey of benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
The InChIKey is GZFHOXNWUIUPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S4.C6H6S2/c7-1-5-3-10-6(2-8)4-9-5;7-5-2-1-3-6(8)4-5/h5-8H,1-4H2;1-4,7-8H.
What are the key properties of benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol?
benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol has a molecular weight of 354.68 g/mol, XLogP of 4.33, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dithiol;[5-(sulfanylmethyl)-1,4-dithian-2-yl]methanethiol is sourced from PubChem (CID 158410244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).