(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium

C31H38NOS+ — CID 58332389

IUPAC(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
SMILES[C-]#[N+]c1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H38NOS/c1-3-4-5-6-7-8-9-10-11-15-26-33-28-20-24-31(25-21-28)34(29-16-13-12-14-17-29)30-22-18-27(32-2)19-23-30/h12-14,16-25H,3-11,15,26H2,1H3/q+1
InChIKeyKUSCOIXAEPMVDI-UHFFFAOYSA-N
MW472.72 g/mol
LogP9.63
Rot. Bonds15

About (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium

(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium (PubChem CID 58332389) has the molecular formula C31H38NOS+ and a molecular weight of 472.72 g/mol. Its IUPAC name is (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium.

Molecular Properties

Compound Name(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
PubChem CID58332389
Molecular FormulaC31H38NOS+
Molecular Weight472.72 g/mol
Exact Mass472.27
IUPAC Name(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
SMILES[C-]#[N+]c1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C31H38NOS/c1-3-4-5-6-7-8-9-10-11-15-26-33-28-20-24-31(25-21-28)34(29-16-13-12-14-17-29)30-22-18-27(32-2)19-23-30/h12-14,16-25H,3-11,15,26H2,1H3/q+1
InChIKeyKUSCOIXAEPMVDI-UHFFFAOYSA-N
XLogP9.63
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-isocyano-4-(4-nonoxyphenyl)benzene
CID 122401531
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
pentoxybenzene;undecane
CID 174778179
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
1-isocyano-4-(6-methoxyhexoxy)benzene
CID 59524872
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium?
The IUPAC name of (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium (CID 58332389) is (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium.
What is the SMILES notation for (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium?
The canonical SMILES for (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium is [C-]#[N+]c1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium?
The InChIKey is KUSCOIXAEPMVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38NOS/c1-3-4-5-6-7-8-9-10-11-15-26-33-28-20-24-31(25-21-28)34(29-16-13-12-14-17-29)30-22-18-27(32-2)19-23-30/h12-14,16-25H,3-11,15,26H2,1H3/q+1.
What are the key properties of (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium?
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium has a molecular weight of 472.72 g/mol, XLogP of 9.63, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium is sourced from PubChem (CID 58332389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).