3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol

C14H14S4 — CID 71008379

IUPAC3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol
SMILESSc1cccc(CCc2cccc(S)c2S)c1S
InChIInChI=1S/C14H14S4/c15-11-5-1-3-9(13(11)17)7-8-10-4-2-6-12(16)14(10)18/h1-6,15-18H,7-8H2
InChIKeyAHQJDTJFSZIZAH-UHFFFAOYSA-N
MW310.53 g/mol
LogP4.63
Rot. Bonds3

About 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol

3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol (PubChem CID 71008379) has the molecular formula C14H14S4 and a molecular weight of 310.53 g/mol. Its IUPAC name is 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol.

Molecular Properties

Compound Name3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol
PubChem CID71008379
Molecular FormulaC14H14S4
Molecular Weight310.53 g/mol
Exact Mass310.00
IUPAC Name3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol
SMILESSc1cccc(CCc2cccc(S)c2S)c1S
InChIInChI=1S/C14H14S4/c15-11-5-1-3-9(13(11)17)7-8-10-4-2-6-12(16)14(10)18/h1-6,15-18H,7-8H2
InChIKeyAHQJDTJFSZIZAH-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-methylphenyl) disulfide
CID 77652
1,5-Naphthalenedithiol
CID 21397
4,4'-Thiobiphenyl
CID 81399
4-Phenylbenzene-1-thiol
CID 2760414
2-Phenylthiophenol
CID 2760413
Bis-(m-tolyl)disulfide
CID 10999352
2,8-Dimethyldibenzo(c,g)(1,2,5,6)tetrathiocine
CID 328849
4,4'-Dimercaptostilbene
CID 19977316
Disulfide, bis(o-ethylphenyl)
CID 6452015
Naphthalene-1,8-dithiol
CID 5248108
4,4'-(Ethane-1,2-diyl)di(benzene-1-thiol)
CID 21908841
2-Benzylbenzenethiol
CID 5255687

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol?
The IUPAC name of 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol (CID 71008379) is 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol.
What is the SMILES notation for 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol?
The canonical SMILES for 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol is Sc1cccc(CCc2cccc(S)c2S)c1S.
What is the InChIKey of 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol?
The InChIKey is AHQJDTJFSZIZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S4/c15-11-5-1-3-9(13(11)17)7-8-10-4-2-6-12(16)14(10)18/h1-6,15-18H,7-8H2.
What are the key properties of 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol?
3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol has a molecular weight of 310.53 g/mol, XLogP of 4.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,3-bis(sulfanyl)phenyl]ethyl]benzene-1,2-dithiol is sourced from PubChem (CID 71008379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).