1-(1-heptylsulfanylpropyl)-2-methoxybenzene

C17H28OS — CID 162410051

IUPAC1-(1-heptylsulfanylpropyl)-2-methoxybenzene
SMILESCCCCCCCSC(CC)c1ccccc1OC
InChIInChI=1S/C17H28OS/c1-4-6-7-8-11-14-19-17(5-2)15-12-9-10-13-16(15)18-3/h9-10,12-13,17H,4-8,11,14H2,1-3H3
InChIKeyVOUQBGJPOUHLKI-UHFFFAOYSA-N
MW280.48 g/mol
LogP5.85
Rot. Bonds10

About 1-(1-heptylsulfanylpropyl)-2-methoxybenzene

1-(1-heptylsulfanylpropyl)-2-methoxybenzene (PubChem CID 162410051) has the molecular formula C17H28OS and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-(1-heptylsulfanylpropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-heptylsulfanylpropyl)-2-methoxybenzene
PubChem CID162410051
Molecular FormulaC17H28OS
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name1-(1-heptylsulfanylpropyl)-2-methoxybenzene
SMILESCCCCCCCSC(CC)c1ccccc1OC
InChIInChI=1S/C17H28OS/c1-4-6-7-8-11-14-19-17(5-2)15-12-9-10-13-16(15)18-3/h9-10,12-13,17H,4-8,11,14H2,1-3H3
InChIKeyVOUQBGJPOUHLKI-UHFFFAOYSA-N
XLogP5.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.48
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-heptylsulfanylpropyl)-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
CID 15503381
N-[1-(2-methoxyphenyl)-2-pentylsulfanylethyl]propan-1-amine
CID 107763020
2-(2-methoxyphenyl)hexan-1-amine
CID 84753039
1-dodecylsulfanyl-4-methoxynaphthalene
CID 71335030
1-[(1R,2S)-1,2-bis(ethylsulfanyl)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 101140556
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
CID 114773562
N-[1-(2-methoxyphenyl)ethyl]octan-2-amine
CID 43129932
1-(2-methoxyphenyl)-N-methylhexan-1-amine
CID 62608289
1-methoxy-2-tetradecylbenzene
CID 69169530
2-[1-(2-hydroxy-3-methoxyphenyl)dodecyl]-6-methoxyphenol
CID 167458062
1-butylsulfanyloxy-2-methoxybenzene
CID 145375234
1-(2-iodo-1-pentoxyethyl)-2-methoxybenzene
CID 114773706

Frequently Asked Questions

What is the IUPAC name of 1-(1-heptylsulfanylpropyl)-2-methoxybenzene?
The IUPAC name of 1-(1-heptylsulfanylpropyl)-2-methoxybenzene (CID 162410051) is 1-(1-heptylsulfanylpropyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1-heptylsulfanylpropyl)-2-methoxybenzene?
The canonical SMILES for 1-(1-heptylsulfanylpropyl)-2-methoxybenzene is CCCCCCCSC(CC)c1ccccc1OC.
What is the InChIKey of 1-(1-heptylsulfanylpropyl)-2-methoxybenzene?
The InChIKey is VOUQBGJPOUHLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28OS/c1-4-6-7-8-11-14-19-17(5-2)15-12-9-10-13-16(15)18-3/h9-10,12-13,17H,4-8,11,14H2,1-3H3.
What are the key properties of 1-(1-heptylsulfanylpropyl)-2-methoxybenzene?
1-(1-heptylsulfanylpropyl)-2-methoxybenzene has a molecular weight of 280.48 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-heptylsulfanylpropyl)-2-methoxybenzene is sourced from PubChem (CID 162410051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).