2-(2-phenylsulfanylethylidene)-1,3-dithiane

C12H14S3 — CID 12516771

IUPAC2-(2-phenylsulfanylethylidene)-1,3-dithiane
SMILESC(CSc1ccccc1)=C1SCCCS1
InChIInChI=1S/C12H14S3/c1-2-5-11(6-3-1)13-10-7-12-14-8-4-9-15-12/h1-3,5-7H,4,8-10H2
InChIKeyIIWFRNDPISAPHV-UHFFFAOYSA-N
MW254.44 g/mol
LogP4.49
Rot. Bonds3

About 2-(2-phenylsulfanylethylidene)-1,3-dithiane

2-(2-phenylsulfanylethylidene)-1,3-dithiane (PubChem CID 12516771) has the molecular formula C12H14S3 and a molecular weight of 254.44 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethylidene)-1,3-dithiane.

Molecular Properties

Compound Name2-(2-phenylsulfanylethylidene)-1,3-dithiane
PubChem CID12516771
Molecular FormulaC12H14S3
Molecular Weight254.44 g/mol
Exact Mass254.03
IUPAC Name2-(2-phenylsulfanylethylidene)-1,3-dithiane
SMILESC(CSc1ccccc1)=C1SCCCS1
InChIInChI=1S/C12H14S3/c1-2-5-11(6-3-1)13-10-7-12-14-8-4-9-15-12/h1-3,5-7H,4,8-10H2
InChIKeyIIWFRNDPISAPHV-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(Z)-3-chloroprop-2-enyl]sulfanylbenzene
CID 6092909
[2-(phenylsulfanylmethyl)cyclopenten-1-yl]methylsulfanylbenzene
CID 10662954
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
(E)-2-methyl-4-phenylsulfanylbut-2-enal
CID 11264002
5-phenylsulfanylpent-3-en-2-one
CID 57042164
[(Z)-2,3-dichloroprop-2-enyl]sulfanylbenzene
CID 6376519
cyclopropylmethylsulfanylbenzene
CID 579222
phenylsulfanylbenzene;thiane
CID 67766829
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273
(2E,4E)-4-methyl-6-phenylsulfanylhexa-2,4-dienenitrile
CID 15201225
tetrakis(phenylsulfanylmethyl)germane
CID 102160628
ethylsulfanylbenzene;dihydrochloride
CID 18353835

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethylidene)-1,3-dithiane?
The IUPAC name of 2-(2-phenylsulfanylethylidene)-1,3-dithiane (CID 12516771) is 2-(2-phenylsulfanylethylidene)-1,3-dithiane.
What is the SMILES notation for 2-(2-phenylsulfanylethylidene)-1,3-dithiane?
The canonical SMILES for 2-(2-phenylsulfanylethylidene)-1,3-dithiane is C(CSc1ccccc1)=C1SCCCS1.
What is the InChIKey of 2-(2-phenylsulfanylethylidene)-1,3-dithiane?
The InChIKey is IIWFRNDPISAPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S3/c1-2-5-11(6-3-1)13-10-7-12-14-8-4-9-15-12/h1-3,5-7H,4,8-10H2.
What are the key properties of 2-(2-phenylsulfanylethylidene)-1,3-dithiane?
2-(2-phenylsulfanylethylidene)-1,3-dithiane has a molecular weight of 254.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethylidene)-1,3-dithiane is sourced from PubChem (CID 12516771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).