1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene

C18H28OS2 — CID 102086567

IUPAC1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene
SMILESCCCCCCCC/C(=C\SC)Sc1ccc(OC)cc1
InChIInChI=1S/C18H28OS2/c1-4-5-6-7-8-9-10-18(15-20-3)21-17-13-11-16(19-2)12-14-17/h11-15H,4-10H2,1-3H3/b18-15+
InChIKeyXCIPMTILLSBWQK-OBGWFSINSA-N
MW324.56 g/mol
LogP6.74
Rot. Bonds11

About 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene

1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene (PubChem CID 102086567) has the molecular formula C18H28OS2 and a molecular weight of 324.56 g/mol. Its IUPAC name is 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene
PubChem CID102086567
Molecular FormulaC18H28OS2
Molecular Weight324.56 g/mol
Exact Mass324.16
IUPAC Name1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene
SMILESCCCCCCCC/C(=C\SC)Sc1ccc(OC)cc1
InChIInChI=1S/C18H28OS2/c1-4-5-6-7-8-9-10-18(15-20-3)21-17-13-11-16(19-2)12-14-17/h11-15H,4-10H2,1-3H3/b18-15+
InChIKeyXCIPMTILLSBWQK-OBGWFSINSA-N
XLogP6.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[1-(4-methylphenyl)sulfanylhex-1-en-2-ylsulfanyl]benzene
CID 71401794
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
[(E)-tridec-6-en-6-yl]sulfanylbenzene
CID 102371655
1,4-dimethoxybenzene;octan-3-one
CID 174621330
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
(E)-3-phenylsulfanyldec-2-enal
CID 15529409
1-[(Z)-2-(4-methylphenyl)sulfanyldec-1-enyl]imidazole
CID 53242920
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
2-[(4-methoxyphenyl)methylidene]octanoic acid
CID 67426612
1-[(E)-5-bromooct-4-en-4-yl]sulfanyl-4-methoxybenzene
CID 102577509
1-methoxy-4-tetradecoxybenzene
CID 91712423

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene (CID 102086567) is 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene is CCCCCCCC/C(=C\SC)Sc1ccc(OC)cc1.
What is the InChIKey of 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene?
The InChIKey is XCIPMTILLSBWQK-OBGWFSINSA-N. The full InChI is InChI=1S/C18H28OS2/c1-4-5-6-7-8-9-10-18(15-20-3)21-17-13-11-16(19-2)12-14-17/h11-15H,4-10H2,1-3H3/b18-15+.
What are the key properties of 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene?
1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene has a molecular weight of 324.56 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(E)-1-methylsulfanyldec-1-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 102086567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).