2-(2-phenylethyl)benzene-1,4-dithiol

C14H14S2 — CID 175582807

IUPAC2-(2-phenylethyl)benzene-1,4-dithiol
SMILESSc1ccc(S)c(CCc2ccccc2)c1
InChIInChI=1S/C14H14S2/c15-13-8-9-14(16)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
InChIKeyVDYSCQWKKFJYHK-UHFFFAOYSA-N
MW246.40 g/mol
LogP4.05
Rot. Bonds3

About 2-(2-phenylethyl)benzene-1,4-dithiol

2-(2-phenylethyl)benzene-1,4-dithiol (PubChem CID 175582807) has the molecular formula C14H14S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-(2-phenylethyl)benzene-1,4-dithiol.

Molecular Properties

Compound Name2-(2-phenylethyl)benzene-1,4-dithiol
PubChem CID175582807
Molecular FormulaC14H14S2
Molecular Weight246.40 g/mol
Exact Mass246.05
IUPAC Name2-(2-phenylethyl)benzene-1,4-dithiol
SMILESSc1ccc(S)c(CCc2ccccc2)c1
InChIInChI=1S/C14H14S2/c15-13-8-9-14(16)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2
InChIKeyVDYSCQWKKFJYHK-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;2-phenylethylbenzene
CID 18982764
hafnium;2-phenylethylbenzene
CID 173109801
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278
4-(2-phenylethyl)benzene-1,3-diamine;dihydrochloride
CID 68567088
ethane;methane;2-phenylethylbenzene
CID 158652330
sodium;3-benzyl-4-sulfanylphenol;hydride
CID 174668871
[4-(2-phenylethyl)phenyl]methanethiol
CID 88715402
1,4-dimethoxy-2,5-bis(2-phenylethyl)benzene
CID 102449129
2-(2-phenylethyl)phenol;hydrate
CID 157150935
1-chloro-2-(2-phenylethyl)benzene
CID 21495838
1-benzyl-4-[2-(4-benzylphenyl)ethyl]benzene
CID 23565947
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)benzene-1,4-dithiol?
The IUPAC name of 2-(2-phenylethyl)benzene-1,4-dithiol (CID 175582807) is 2-(2-phenylethyl)benzene-1,4-dithiol.
What is the SMILES notation for 2-(2-phenylethyl)benzene-1,4-dithiol?
The canonical SMILES for 2-(2-phenylethyl)benzene-1,4-dithiol is Sc1ccc(S)c(CCc2ccccc2)c1.
What is the InChIKey of 2-(2-phenylethyl)benzene-1,4-dithiol?
The InChIKey is VDYSCQWKKFJYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S2/c15-13-8-9-14(16)12(10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2.
What are the key properties of 2-(2-phenylethyl)benzene-1,4-dithiol?
2-(2-phenylethyl)benzene-1,4-dithiol has a molecular weight of 246.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)benzene-1,4-dithiol is sourced from PubChem (CID 175582807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).