(heptyldisulfanyl)methylbenzene

C14H22S2 — CID 141419061

IUPAC(heptyldisulfanyl)methylbenzene
SMILESCCCCCCCSSCc1ccccc1
InChIInChI=1S/C14H22S2/c1-2-3-4-5-9-12-15-16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyFCZGUSMUXZTENY-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.54
Rot. Bonds9

About (heptyldisulfanyl)methylbenzene

(heptyldisulfanyl)methylbenzene (PubChem CID 141419061) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is (heptyldisulfanyl)methylbenzene.

Molecular Properties

Compound Name(heptyldisulfanyl)methylbenzene
PubChem CID141419061
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name(heptyldisulfanyl)methylbenzene
SMILESCCCCCCCSSCc1ccccc1
InChIInChI=1S/C14H22S2/c1-2-3-4-5-9-12-15-16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3
InChIKeyFCZGUSMUXZTENY-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzyldisulfanyl)ethylbenzene
CID 88836915
hexakis(decane);ethylbenzene
CID 173398562
1-benzylsulfanyl-2-(diethylamino)-1-hexadecylsulfanylethanethiol
CID 173374546
1-(butyldisulfanyl)butane;toluene
CID 175234037
hexylsulfanylselanylmethylbenzene
CID 15457732
[(hexyldisulfanyl)-diphenylmethyl]benzene
CID 56622231
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
octylbenzene
CID 16607
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895

Frequently Asked Questions

What is the IUPAC name of (heptyldisulfanyl)methylbenzene?
The IUPAC name of (heptyldisulfanyl)methylbenzene (CID 141419061) is (heptyldisulfanyl)methylbenzene.
What is the SMILES notation for (heptyldisulfanyl)methylbenzene?
The canonical SMILES for (heptyldisulfanyl)methylbenzene is CCCCCCCSSCc1ccccc1.
What is the InChIKey of (heptyldisulfanyl)methylbenzene?
The InChIKey is FCZGUSMUXZTENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-2-3-4-5-9-12-15-16-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3.
What are the key properties of (heptyldisulfanyl)methylbenzene?
(heptyldisulfanyl)methylbenzene has a molecular weight of 254.46 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (heptyldisulfanyl)methylbenzene is sourced from PubChem (CID 141419061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).