(E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol

C19H30O2S — CID 14934690

IUPAC(E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol
SMILESCCCCCCC(O)CC(C)(/C=C/OC)Sc1ccccc1
InChIInChI=1S/C19H30O2S/c1-4-5-6-8-11-17(20)16-19(2,14-15-21-3)22-18-12-9-7-10-13-18/h7,9-10,12-15,17,20H,4-6,8,11,16H2,1-3H3/b15-14+
InChIKeyUDHCTQTVAHXAFS-CCEZHUSRSA-N
MW322.51 g/mol
LogP5.42
Rot. Bonds11

About (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol

(E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol (PubChem CID 14934690) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol.

Molecular Properties

Compound Name(E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol
PubChem CID14934690
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name(E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol
SMILESCCCCCCC(O)CC(C)(/C=C/OC)Sc1ccccc1
InChIInChI=1S/C19H30O2S/c1-4-5-6-8-11-17(20)16-19(2,14-15-21-3)22-18-12-9-7-10-13-18/h7,9-10,12-15,17,20H,4-6,8,11,16H2,1-3H3/b15-14+
InChIKeyUDHCTQTVAHXAFS-CCEZHUSRSA-N
XLogP5.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylsulfanyl)-2-octanol
CID 11276474
2,2-Dimethyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10912935
1-(1-Phenylsulfanylcyclopentyl)propane-1,3-diol
CID 10956055
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Methyl-2-phenylsulfanylheptan-3-ol
CID 11356852
(1S,2R)-2-methyl-1-(1-phenylsulfanylcyclopentyl)propane-1,3-diol
CID 14120595
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593
(4R,5S)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891604
(4R,5R)-4-[1-(benzenesulfonyl)ethenyl]decan-5-ol
CID 14891605
3,5-Dimethyl-2-pentan-2-yl-4-phenylsulfanyl-2,3-dihydrofuran
CID 21581409
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126

Frequently Asked Questions

What is the IUPAC name of (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol?
The IUPAC name of (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol (CID 14934690) is (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol.
What is the SMILES notation for (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol?
The canonical SMILES for (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol is CCCCCCC(O)CC(C)(/C=C/OC)Sc1ccccc1.
What is the InChIKey of (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol?
The InChIKey is UDHCTQTVAHXAFS-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H30O2S/c1-4-5-6-8-11-17(20)16-19(2,14-15-21-3)22-18-12-9-7-10-13-18/h7,9-10,12-15,17,20H,4-6,8,11,16H2,1-3H3/b15-14+.
What are the key properties of (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol?
(E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol has a molecular weight of 322.51 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-methoxy-3-methyl-3-phenylsulfanylundec-1-en-5-ol is sourced from PubChem (CID 14934690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).