1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene

C21H18S3 — CID 4048974

IUPAC1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene
SMILESC(CSc1ccccc1)=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H18S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-16H,17H2
InChIKeyXBMCYJDHTDKVJI-UHFFFAOYSA-N
MW366.58 g/mol
LogP7.20
Rot. Bonds7

About 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene

1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene (PubChem CID 4048974) has the molecular formula C21H18S3 and a molecular weight of 366.58 g/mol. Its IUPAC name is 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene.

Molecular Properties

Compound Name1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene
PubChem CID4048974
Molecular FormulaC21H18S3
Molecular Weight366.58 g/mol
Exact Mass366.06
IUPAC Name1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene
SMILESC(CSc1ccccc1)=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C21H18S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-16H,17H2
InChIKeyXBMCYJDHTDKVJI-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.58
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene?
The IUPAC name of 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene (CID 4048974) is 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene.
What is the SMILES notation for 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene?
The canonical SMILES for 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene is C(CSc1ccccc1)=C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene?
The InChIKey is XBMCYJDHTDKVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18S3/c1-4-10-18(11-5-1)22-17-16-21(23-19-12-6-2-7-13-19)24-20-14-8-3-9-15-20/h1-16H,17H2.
What are the key properties of 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene?
1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene has a molecular weight of 366.58 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylsulfanyl)prop-1-enylsulfanylbenzene is sourced from PubChem (CID 4048974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).