1-ethyl-3,5-bis(hexadecylsulfanyl)benzene

C40H74S2 — CID 69411388

IUPAC1-ethyl-3,5-bis(hexadecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCCCSc1cc(CC)cc(SCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C40H74S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-39-35-38(6-3)36-40(37-39)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyWKDNNSXCOIFAMI-UHFFFAOYSA-N
MW619.17 g/mol
LogP15.40
Rot. Bonds33

About 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene

1-ethyl-3,5-bis(hexadecylsulfanyl)benzene (PubChem CID 69411388) has the molecular formula C40H74S2 and a molecular weight of 619.17 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene.

Molecular Properties

Compound Name1-ethyl-3,5-bis(hexadecylsulfanyl)benzene
PubChem CID69411388
Molecular FormulaC40H74S2
Molecular Weight619.17 g/mol
Exact Mass618.52
IUPAC Name1-ethyl-3,5-bis(hexadecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCCCSc1cc(CC)cc(SCCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C40H74S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-39-35-38(6-3)36-40(37-39)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35-37H,4-34H2,1-3H3
InChIKeyWKDNNSXCOIFAMI-UHFFFAOYSA-N
XLogP15.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.17
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147
1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
1-(4-decylsulfanylphenyl)-4-[(4-ethylphenyl)methylsulfanyl]benzene
CID 70387317
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
nickel;octylsulfanylbenzene
CID 157277722
(3-pentylsulfanylphenyl)methanol
CID 66347769
4-octadecylsulfanylpyridine
CID 177449547
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene?
The IUPAC name of 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene (CID 69411388) is 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene.
What is the SMILES notation for 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene?
The canonical SMILES for 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene is CCCCCCCCCCCCCCCCSc1cc(CC)cc(SCCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene?
The InChIKey is WKDNNSXCOIFAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74S2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-39-35-38(6-3)36-40(37-39)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h35-37H,4-34H2,1-3H3.
What are the key properties of 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene?
1-ethyl-3,5-bis(hexadecylsulfanyl)benzene has a molecular weight of 619.17 g/mol, XLogP of 15.40, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(hexadecylsulfanyl)benzene is sourced from PubChem (CID 69411388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).