1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene

C14H22O2S — CID 156744288

IUPAC1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
SMILESCCCCCc1cc(OC)cc(OC)c1SC
InChIInChI=1S/C14H22O2S/c1-5-6-7-8-11-9-12(15-2)10-13(16-3)14(11)17-4/h9-10H,5-8H2,1-4H3
InChIKeyIYZYONWPWGDPCJ-UHFFFAOYSA-N
MW254.39 g/mol
LogP4.16
Rot. Bonds7

About 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene

1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene (PubChem CID 156744288) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene.

Molecular Properties

Compound Name1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
PubChem CID156744288
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
SMILESCCCCCc1cc(OC)cc(OC)c1SC
InChIInChI=1S/C14H22O2S/c1-5-6-7-8-11-9-12(15-2)10-13(16-3)14(11)17-4/h9-10H,5-8H2,1-4H3
InChIKeyIYZYONWPWGDPCJ-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 54.16
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

2,4-dimethoxy-6-pentylphenol
CID 13197794
2,4-dimethoxy-6-pentylbenzoic acid
CID 12658769
1-decyl-2,4-dimethoxybenzene
CID 524862
2,4-dimethoxy-1-tetradecylbenzene
CID 54383579
2,4-dimethoxy-6-pentadec-10-enylphenol
CID 78385594
4-(2-ethyl-3,5-dimethoxyphenyl)butan-1-amine
CID 117347671
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
5-(2,4-dimethoxyphenyl)-3-hexyl-2-methylthiophene
CID 134999835
2-butyl-N,N-diethyl-4,6-dimethoxybenzamide
CID 86164475
1,2-dibutyl-4-methoxybenzene
CID 153315966
(5E)-5-[fluoro(methylsulfanyl)methylidene]-2-methoxy-6-methylidene-3-pentylcyclohexa-1,3-diene
CID 156519231

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene?
The IUPAC name of 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene (CID 156744288) is 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene.
What is the SMILES notation for 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene?
The canonical SMILES for 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene is CCCCCc1cc(OC)cc(OC)c1SC.
What is the InChIKey of 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene?
The InChIKey is IYZYONWPWGDPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-5-6-7-8-11-9-12(15-2)10-13(16-3)14(11)17-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene?
1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene has a molecular weight of 254.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene is sourced from PubChem (CID 156744288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).