(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene

C13H16S3 — CID 56611271

IUPAC(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
SMILESC=CCSCC=CSSCc1ccccc1
InChIInChI=1S/C13H16S3/c1-2-9-14-10-6-11-15-16-12-13-7-4-3-5-8-13/h2-8,11H,1,9-10,12H2
InChIKeyRXRSSOMNBSFAJO-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.00
Rot. Bonds8

About (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene

(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene (PubChem CID 56611271) has the molecular formula C13H16S3 and a molecular weight of 268.47 g/mol. Its IUPAC name is (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene.

Molecular Properties

Compound Name(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
PubChem CID56611271
Molecular FormulaC13H16S3
Molecular Weight268.47 g/mol
Exact Mass268.04
IUPAC Name(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene
SMILESC=CCSCC=CSSCc1ccccc1
InChIInChI=1S/C13H16S3/c1-2-9-14-10-6-11-15-16-12-13-7-4-3-5-8-13/h2-8,11H,1,9-10,12H2
InChIKeyRXRSSOMNBSFAJO-UHFFFAOYSA-N
XLogP5.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-4-[[[(Z)-3-prop-2-enylsulfanylprop-1-enyl]disulfanyl]methyl]benzene
CID 139340749
1-[[[(Z)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methylbenzene
CID 134183792
1-[[[(E)-3-benzylsulfanylprop-1-enyl]disulfanyl]methyl]-4-methoxybenzene
CID 139340755
[(E)-3-prop-2-enylsulfanylprop-1-enyl]benzene
CID 15189428
S-benzylsulfanyl methanethioate
CID 173425612
[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylbenzene
CID 134183323
barium(2+);hydride;phenol;3-prop-2-enylsulfanylprop-1-ene
CID 173284459
3-benzylsulfanylprop-1-enylbenzene
CID 71388292
prop-2-enylbenzene
CID 159998516
CID 173215164
CID 173215164
prop-2-enylbenzene;dihydrochloride
CID 174768742
phosphane;prop-2-enylbenzene
CID 87328808

Frequently Asked Questions

What is the IUPAC name of (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene?
The IUPAC name of (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene (CID 56611271) is (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene.
What is the SMILES notation for (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene?
The canonical SMILES for (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene is C=CCSCC=CSSCc1ccccc1.
What is the InChIKey of (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene?
The InChIKey is RXRSSOMNBSFAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S3/c1-2-9-14-10-6-11-15-16-12-13-7-4-3-5-8-13/h2-8,11H,1,9-10,12H2.
What are the key properties of (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene?
(3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene has a molecular weight of 268.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enylsulfanylprop-1-enyldisulfanyl)methylbenzene is sourced from PubChem (CID 56611271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).