1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene

C19H28O2S — CID 10914201

IUPAC1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene
SMILESC=CCC(C[C@@]1(OC)CCC[C@@H]1Sc1ccc(C)cc1)OC
InChIInChI=1S/C19H28O2S/c1-5-7-16(20-3)14-19(21-4)13-6-8-18(19)22-17-11-9-15(2)10-12-17/h5,9-12,16,18H,1,6-8,13-14H2,2-4H3/t16?,18-,19-/m0/s1
InChIKeyGHWSZZASURTTKA-MSYFUGIWSA-N
MW320.50 g/mol
LogP5.01
Rot. Bonds8

About 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene

1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene (PubChem CID 10914201) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene
PubChem CID10914201
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene
SMILESC=CCC(C[C@@]1(OC)CCC[C@@H]1Sc1ccc(C)cc1)OC
InChIInChI=1S/C19H28O2S/c1-5-7-16(20-3)14-19(21-4)13-6-8-18(19)22-17-11-9-15(2)10-12-17/h5,9-12,16,18H,1,6-8,13-14H2,2-4H3/t16?,18-,19-/m0/s1
InChIKeyGHWSZZASURTTKA-MSYFUGIWSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene (CID 10914201) is 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene is C=CCC(C[C@@]1(OC)CCC[C@@H]1Sc1ccc(C)cc1)OC.
What is the InChIKey of 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene?
The InChIKey is GHWSZZASURTTKA-MSYFUGIWSA-N. The full InChI is InChI=1S/C19H28O2S/c1-5-7-16(20-3)14-19(21-4)13-6-8-18(19)22-17-11-9-15(2)10-12-17/h5,9-12,16,18H,1,6-8,13-14H2,2-4H3/t16?,18-,19-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene?
1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene has a molecular weight of 320.50 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methoxy-2-(2-methoxypent-4-enyl)cyclopentyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 10914201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).