4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene

C34H46O2S — CID 134152980

IUPAC4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
SMILESCCCCCCCCCCCCSCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C34H46O2S/c1-2-3-4-5-6-7-8-9-10-17-25-37-26-24-30-22-23-33(35-28-31-18-13-11-14-19-31)34(27-30)36-29-32-20-15-12-16-21-32/h11-16,18-23,27H,2-10,17,24-26,28-29H2,1H3
InChIKeyPEDNXSSHNQZXQN-UHFFFAOYSA-N
MW518.81 g/mol
LogP10.04
Rot. Bonds20

About 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene

4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene (PubChem CID 134152980) has the molecular formula C34H46O2S and a molecular weight of 518.81 g/mol. Its IUPAC name is 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene.

Molecular Properties

Compound Name4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
PubChem CID134152980
Molecular FormulaC34H46O2S
Molecular Weight518.81 g/mol
Exact Mass518.32
IUPAC Name4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene
SMILESCCCCCCCCCCCCSCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C34H46O2S/c1-2-3-4-5-6-7-8-9-10-17-25-37-26-24-30-22-23-33(35-28-31-18-13-11-14-19-31)34(27-30)36-29-32-20-15-12-16-21-32/h11-16,18-23,27H,2-10,17,24-26,28-29H2,1H3
InChIKeyPEDNXSSHNQZXQN-UHFFFAOYSA-N
XLogP10.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene?
The IUPAC name of 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene (CID 134152980) is 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene.
What is the SMILES notation for 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene?
The canonical SMILES for 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene is CCCCCCCCCCCCSCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene?
The InChIKey is PEDNXSSHNQZXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2S/c1-2-3-4-5-6-7-8-9-10-17-25-37-26-24-30-22-23-33(35-28-31-18-13-11-14-19-31)34(27-30)36-29-32-20-15-12-16-21-32/h11-16,18-23,27H,2-10,17,24-26,28-29H2,1H3.
What are the key properties of 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene?
4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene has a molecular weight of 518.81 g/mol, XLogP of 10.04, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-dodecylsulfanylethyl)-1,2-bis(phenylmethoxy)benzene is sourced from PubChem (CID 134152980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).