1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane

C39H55NO3S — CID 142108060

IUPAC1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane
SMILESCC.CSc1ccc(Cc2ccccc2)cc1.O=C(CCCCCCc1ccccc1)NCCCC(=O)OC1CCCCC1
InChIInChI=1S/C23H35NO3.C14H14S.C2H6/c25-22(17-10-2-1-5-12-20-13-6-3-7-14-20)24-19-11-18-23(26)27-21-15-8-4-9-16-21;1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-2/h3,6-7,13-14,21H,1-2,4-5,8-12,15-19H2,(H,24,25);2-10H,11H2,1H3;1-2H3
InChIKeyZQVHOXHCHQDOAC-UHFFFAOYSA-N
MW617.94 g/mol
LogP9.98
Rot. Bonds15

About 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane

1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane (PubChem CID 142108060) has the molecular formula C39H55NO3S and a molecular weight of 617.94 g/mol. Its IUPAC name is 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane.

Molecular Properties

Compound Name1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane
PubChem CID142108060
Molecular FormulaC39H55NO3S
Molecular Weight617.94 g/mol
Exact Mass617.39
IUPAC Name1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane
SMILESCC.CSc1ccc(Cc2ccccc2)cc1.O=C(CCCCCCc1ccccc1)NCCCC(=O)OC1CCCCC1
InChIInChI=1S/C23H35NO3.C14H14S.C2H6/c25-22(17-10-2-1-5-12-20-13-6-3-7-14-20)24-19-11-18-23(26)27-21-15-8-4-9-16-21;1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-2/h3,6-7,13-14,21H,1-2,4-5,8-12,15-19H2,(H,24,25);2-10H,11H2,1H3;1-2H3
InChIKeyZQVHOXHCHQDOAC-UHFFFAOYSA-N
XLogP9.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.94
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclododecyl 4-phenylbutanoate
CID 23159480
methyl 8-oxo-8-(2-phenylethylamino)octanoate
CID 42600200
N-ethyl-6-phenylhexanamide
CID 70953257
N-(4-phenylbutyl)hexanamide
CID 4985988
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
cyclopentyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]butanoate
CID 111829115
cyclopentyl 4-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111832021
6-oxo-6-(3-phenylpropylamino)hexanoic acid
CID 60913632
cyclooctyl 2-hydroxyimino-12-phenyldodecanoate
CID 154139161

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane?
The IUPAC name of 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane (CID 142108060) is 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane.
What is the SMILES notation for 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane?
The canonical SMILES for 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane is CC.CSc1ccc(Cc2ccccc2)cc1.O=C(CCCCCCc1ccccc1)NCCCC(=O)OC1CCCCC1.
What is the InChIKey of 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane?
The InChIKey is ZQVHOXHCHQDOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO3.C14H14S.C2H6/c25-22(17-10-2-1-5-12-20-13-6-3-7-14-20)24-19-11-18-23(26)27-21-15-8-4-9-16-21;1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-2/h3,6-7,13-14,21H,1-2,4-5,8-12,15-19H2,(H,24,25);2-10H,11H2,1H3;1-2H3.
What are the key properties of 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane?
1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane has a molecular weight of 617.94 g/mol, XLogP of 9.98, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylsulfanylbenzene;cyclohexyl 4-(7-phenylheptanoylamino)butanoate;ethane is sourced from PubChem (CID 142108060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).