2-phenyl-1,3-dithiolane

C9H10S2 — CID 21830

IUPAC2-phenyl-1,3-dithiolane
SMILESc1ccc(C2SCCS2)cc1
InChIInChI=1S/C9H10S2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2
InChIKeyRKBPDPLCHXWHRQ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.17
Rot. Bonds1

About 2-phenyl-1,3-dithiolane

2-phenyl-1,3-dithiolane (PubChem CID 21830) has the molecular formula C9H10S2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-phenyl-1,3-dithiolane.

Molecular Properties

Compound Name2-phenyl-1,3-dithiolane
PubChem CID21830
Molecular FormulaC9H10S2
Molecular Weight182.31 g/mol
Exact Mass182.02
IUPAC Name2-phenyl-1,3-dithiolane
SMILESc1ccc(C2SCCS2)cc1
InChIInChI=1S/C9H10S2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2
InChIKeyRKBPDPLCHXWHRQ-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dibenzyl Disulfide
CID 9012
Benzyl Thiocyanate
CID 18170
Dibenzyl sulfide
CID 10867
Benzyl methyl disulfide
CID 12779
Benzyl methyl sulfide
CID 13016
2-Phenylethanethiol
CID 78126
Trisulfide, bis(phenylmethyl)
CID 122842
1,4-Benzenedimethanethiol
CID 66043
Thiophene, tetrahydro-3-phenyl-, 1-oxide
CID 583027
3-Phenylpropane-1-thiol
CID 90596
2-Phenyl-1,3-dithiane
CID 21547
alpha-(Methylsulphinyl)toluene
CID 69991

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1,3-dithiolane?
The IUPAC name of 2-phenyl-1,3-dithiolane (CID 21830) is 2-phenyl-1,3-dithiolane.
What is the SMILES notation for 2-phenyl-1,3-dithiolane?
The canonical SMILES for 2-phenyl-1,3-dithiolane is c1ccc(C2SCCS2)cc1.
What is the InChIKey of 2-phenyl-1,3-dithiolane?
The InChIKey is RKBPDPLCHXWHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10S2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5,9H,6-7H2.
What are the key properties of 2-phenyl-1,3-dithiolane?
2-phenyl-1,3-dithiolane has a molecular weight of 182.31 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1,3-dithiolane is sourced from PubChem (CID 21830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).