1-butyl-3,5-bis(tridecylsulfanyl)benzene

C36H66S2 — CID 91029147

IUPAC1-butyl-3,5-bis(tridecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCSc1cc(CCCC)cc(SCCCCCCCCCCCCC)c1
InChIInChI=1S/C36H66S2/c1-4-7-10-12-14-16-18-20-22-24-26-29-37-35-31-34(28-9-6-3)32-36(33-35)38-30-27-25-23-21-19-17-15-13-11-8-5-2/h31-33H,4-30H2,1-3H3
InChIKeyUJFJZKSEYBCLRO-UHFFFAOYSA-N
MW563.06 g/mol
LogP13.84
Rot. Bonds29

About 1-butyl-3,5-bis(tridecylsulfanyl)benzene

1-butyl-3,5-bis(tridecylsulfanyl)benzene (PubChem CID 91029147) has the molecular formula C36H66S2 and a molecular weight of 563.06 g/mol. Its IUPAC name is 1-butyl-3,5-bis(tridecylsulfanyl)benzene.

Molecular Properties

Compound Name1-butyl-3,5-bis(tridecylsulfanyl)benzene
PubChem CID91029147
Molecular FormulaC36H66S2
Molecular Weight563.06 g/mol
Exact Mass562.46
IUPAC Name1-butyl-3,5-bis(tridecylsulfanyl)benzene
SMILESCCCCCCCCCCCCCSc1cc(CCCC)cc(SCCCCCCCCCCCCC)c1
InChIInChI=1S/C36H66S2/c1-4-7-10-12-14-16-18-20-22-24-26-29-37-35-31-34(28-9-6-3)32-36(33-35)38-30-27-25-23-21-19-17-15-13-11-8-5-2/h31-33H,4-30H2,1-3H3
InChIKeyUJFJZKSEYBCLRO-UHFFFAOYSA-N
XLogP13.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 513.84
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-ethyl-3,5-bis(hexadecylsulfanyl)benzene
CID 69411388
1-methyl-3,5-bis(pentadecylsulfanyl)benzene
CID 91407117
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1,3-dimethyl-5-pentylsulfanylbenzene
CID 129164291
2,6-dimethyl-4-nonylsulfanylphenol
CID 66619666
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
1-butyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 152623562
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-hexyl-4-[4-(4-hexylsulfanylphenyl)buta-1,3-diynyl]benzene
CID 151473865
nickel;octylsulfanylbenzene
CID 157277722
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(tridecylsulfanyl)benzene?
The IUPAC name of 1-butyl-3,5-bis(tridecylsulfanyl)benzene (CID 91029147) is 1-butyl-3,5-bis(tridecylsulfanyl)benzene.
What is the SMILES notation for 1-butyl-3,5-bis(tridecylsulfanyl)benzene?
The canonical SMILES for 1-butyl-3,5-bis(tridecylsulfanyl)benzene is CCCCCCCCCCCCCSc1cc(CCCC)cc(SCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-butyl-3,5-bis(tridecylsulfanyl)benzene?
The InChIKey is UJFJZKSEYBCLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66S2/c1-4-7-10-12-14-16-18-20-22-24-26-29-37-35-31-34(28-9-6-3)32-36(33-35)38-30-27-25-23-21-19-17-15-13-11-8-5-2/h31-33H,4-30H2,1-3H3.
What are the key properties of 1-butyl-3,5-bis(tridecylsulfanyl)benzene?
1-butyl-3,5-bis(tridecylsulfanyl)benzene has a molecular weight of 563.06 g/mol, XLogP of 13.84, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-bis(tridecylsulfanyl)benzene is sourced from PubChem (CID 91029147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).