1-methyl-3,5-bis(pentadecylsulfanyl)benzene

C37H68S2 — CID 91407117

IUPAC1-methyl-3,5-bis(pentadecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCCSc1cc(C)cc(SCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C37H68S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-36-32-35(3)33-37(34-36)39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3
InChIKeyKOOBWWKPOFXGGQ-UHFFFAOYSA-N
MW577.09 g/mol
LogP14.36
Rot. Bonds30

About 1-methyl-3,5-bis(pentadecylsulfanyl)benzene

1-methyl-3,5-bis(pentadecylsulfanyl)benzene (PubChem CID 91407117) has the molecular formula C37H68S2 and a molecular weight of 577.09 g/mol. Its IUPAC name is 1-methyl-3,5-bis(pentadecylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-3,5-bis(pentadecylsulfanyl)benzene
PubChem CID91407117
Molecular FormulaC37H68S2
Molecular Weight577.09 g/mol
Exact Mass576.48
IUPAC Name1-methyl-3,5-bis(pentadecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCCCSc1cc(C)cc(SCCCCCCCCCCCCCCC)c1
InChIInChI=1S/C37H68S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-36-32-35(3)33-37(34-36)39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3
InChIKeyKOOBWWKPOFXGGQ-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.09
LogP ≤ 514.36
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

1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
1-ethyl-3,5-bis(hexadecylsulfanyl)benzene
CID 69411388
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
1-butyl-3,5-bis(tridecylsulfanyl)benzene
CID 91029147
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
nickel;octylsulfanylbenzene
CID 157277722
4-octadecylsulfanylpyridine
CID 177449547
3-methyl-5-propylsulfanylaniline
CID 112648741
3-hexylsulfanyl-1,2,4,5-tetramethylbenzene
CID 10777103

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-bis(pentadecylsulfanyl)benzene?
The IUPAC name of 1-methyl-3,5-bis(pentadecylsulfanyl)benzene (CID 91407117) is 1-methyl-3,5-bis(pentadecylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-3,5-bis(pentadecylsulfanyl)benzene?
The canonical SMILES for 1-methyl-3,5-bis(pentadecylsulfanyl)benzene is CCCCCCCCCCCCCCCSc1cc(C)cc(SCCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-methyl-3,5-bis(pentadecylsulfanyl)benzene?
The InChIKey is KOOBWWKPOFXGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68S2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38-36-32-35(3)33-37(34-36)39-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3.
What are the key properties of 1-methyl-3,5-bis(pentadecylsulfanyl)benzene?
1-methyl-3,5-bis(pentadecylsulfanyl)benzene has a molecular weight of 577.09 g/mol, XLogP of 14.36, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-bis(pentadecylsulfanyl)benzene is sourced from PubChem (CID 91407117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).