[4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol

C14H14O2S3 — CID 175461496

IUPAC[4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol
SMILESSCOc1ccc(Sc2ccc(OCS)cc2)cc1
InChIInChI=1S/C14H14O2S3/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18/h1-8,17-18H,9-10H2
InChIKeyFLWSTPVXXUMGFL-UHFFFAOYSA-N
MW310.47 g/mol
LogP4.37
Rot. Bonds6

About [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol

[4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol (PubChem CID 175461496) has the molecular formula C14H14O2S3 and a molecular weight of 310.47 g/mol. Its IUPAC name is [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol.

Molecular Properties

Compound Name[4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol
PubChem CID175461496
Molecular FormulaC14H14O2S3
Molecular Weight310.47 g/mol
Exact Mass310.02
IUPAC Name[4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol
SMILESSCOc1ccc(Sc2ccc(OCS)cc2)cc1
InChIInChI=1S/C14H14O2S3/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18/h1-8,17-18H,9-10H2
InChIKeyFLWSTPVXXUMGFL-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol?
The IUPAC name of [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol (CID 175461496) is [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol.
What is the SMILES notation for [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol?
The canonical SMILES for [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol is SCOc1ccc(Sc2ccc(OCS)cc2)cc1.
What is the InChIKey of [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol?
The InChIKey is FLWSTPVXXUMGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S3/c17-9-15-11-1-5-13(6-2-11)19-14-7-3-12(4-8-14)16-10-18/h1-8,17-18H,9-10H2.
What are the key properties of [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol?
[4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol has a molecular weight of 310.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(sulfanylmethoxy)phenyl]sulfanylphenoxy]methanethiol is sourced from PubChem (CID 175461496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).