1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene

C38H54S2 — CID 121386970

IUPAC1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene
SMILESCCCCCC(c1ccc(SCCCC)cc1)c1cccc(C(CCCCC)c2ccc(SCCCC)cc2)c1
InChIInChI=1S/C38H54S2/c1-5-9-13-18-37(31-20-24-35(25-21-31)39-28-11-7-3)33-16-15-17-34(30-33)38(19-14-10-6-2)32-22-26-36(27-23-32)40-29-12-8-4/h15-17,20-27,30,37-38H,5-14,18-19,28-29H2,1-4H3
InChIKeyPSBBFZVDKOFPFH-UHFFFAOYSA-N
MW574.98 g/mol
LogP12.90
Rot. Bonds20

About 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene

1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene (PubChem CID 121386970) has the molecular formula C38H54S2 and a molecular weight of 574.98 g/mol. Its IUPAC name is 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene.

Molecular Properties

Compound Name1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene
PubChem CID121386970
Molecular FormulaC38H54S2
Molecular Weight574.98 g/mol
Exact Mass574.37
IUPAC Name1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene
SMILESCCCCCC(c1ccc(SCCCC)cc1)c1cccc(C(CCCCC)c2ccc(SCCCC)cc2)c1
InChIInChI=1S/C38H54S2/c1-5-9-13-18-37(31-20-24-35(25-21-31)39-28-11-7-3)33-16-15-17-34(30-33)38(19-14-10-6-2)32-22-26-36(27-23-32)40-29-12-8-4/h15-17,20-27,30,37-38H,5-14,18-19,28-29H2,1-4H3
InChIKeyPSBBFZVDKOFPFH-UHFFFAOYSA-N
XLogP12.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.98
LogP ≤ 512.90
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-[1-(4-fluorophenyl)hexyl]phenyl]-N,N-dimethylmethanamine
CID 142102832
1-iodo-4-(1-phenylheptyl)benzene
CID 57089203
1-iodo-4-(1-phenylheptyl)benzene tetrafluoroborate
CID 174509361
2-[(S)-(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
CID 76959959
nickel;octylsulfanylbenzene
CID 157277722
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
3-[1-(4-hydroxyphenyl)pentyl]benzoic acid
CID 175347324
2-(4-butylsulfanylphenyl)propan-1-ol
CID 57315004
N-ethyl-N-methylethanamine;1-phenylheptylbenzene
CID 18402602
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 117068980

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene?
The IUPAC name of 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene (CID 121386970) is 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene.
What is the SMILES notation for 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene?
The canonical SMILES for 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene is CCCCCC(c1ccc(SCCCC)cc1)c1cccc(C(CCCCC)c2ccc(SCCCC)cc2)c1.
What is the InChIKey of 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene?
The InChIKey is PSBBFZVDKOFPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54S2/c1-5-9-13-18-37(31-20-24-35(25-21-31)39-28-11-7-3)33-16-15-17-34(30-33)38(19-14-10-6-2)32-22-26-36(27-23-32)40-29-12-8-4/h15-17,20-27,30,37-38H,5-14,18-19,28-29H2,1-4H3.
What are the key properties of 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene?
1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene has a molecular weight of 574.98 g/mol, XLogP of 12.90, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(4-butylsulfanylphenyl)hexyl]benzene is sourced from PubChem (CID 121386970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).