(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium

C27H41S2+ — CID 158157818

IUPAC(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium
SMILESCCCCCCc1ccc(CS[S+](C)Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C27H41S2/c1-4-6-8-10-12-24-14-18-26(19-15-24)22-28-29(3)23-27-20-16-25(17-21-27)13-11-9-7-5-2/h14-21H,4-13,22-23H2,1-3H3/q+1
InChIKeyFVXDOEGTTYXDPZ-UHFFFAOYSA-N
MW429.76 g/mol
LogP8.53
Rot. Bonds15

About (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium

(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium (PubChem CID 158157818) has the molecular formula C27H41S2+ and a molecular weight of 429.76 g/mol. Its IUPAC name is (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium.

Molecular Properties

Compound Name(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium
PubChem CID158157818
Molecular FormulaC27H41S2+
Molecular Weight429.76 g/mol
Exact Mass429.26
IUPAC Name(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium
SMILESCCCCCCc1ccc(CS[S+](C)Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C27H41S2/c1-4-6-8-10-12-24-14-18-26(19-15-24)22-28-29(3)23-27-20-16-25(17-21-27)13-11-9-7-5-2/h14-21H,4-13,22-23H2,1-3H3/q+1
InChIKeyFVXDOEGTTYXDPZ-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.76
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl)methyl thiohypochlorite
CID 22894472
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-dodecylpyridin-1-ium iodide
CID 175685302
1-methyl-4-octylbenzene
CID 11052746
2-(4-dodecylphenyl)acetaldehyde
CID 175020639
1-dodecyl-4-(sulfosulfanylmethyl)benzene
CID 159048152
1-hexadecyl-4-(sulfosulfanylmethyl)benzene
CID 172754890
(4-undecylphenyl)methanethiol
CID 152658546
1-bromo-4-dodecylbenzene
CID 15120506

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium?
The IUPAC name of (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium (CID 158157818) is (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium.
What is the SMILES notation for (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium?
The canonical SMILES for (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium is CCCCCCc1ccc(CS[S+](C)Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium?
The InChIKey is FVXDOEGTTYXDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41S2/c1-4-6-8-10-12-24-14-18-26(19-15-24)22-28-29(3)23-27-20-16-25(17-21-27)13-11-9-7-5-2/h14-21H,4-13,22-23H2,1-3H3/q+1.
What are the key properties of (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium?
(4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium has a molecular weight of 429.76 g/mol, XLogP of 8.53, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl)methyl-[(4-hexylphenyl)methylsulfanyl]-methylsulfanium is sourced from PubChem (CID 158157818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).