2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol

C18H23ClO2S — CID 166109152

IUPAC2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol
SMILESCCOC(O)C(CSc1ccccc1)CC1=C(Cl)CCC=C1
InChIInChI=1S/C18H23ClO2S/c1-2-21-18(20)15(12-14-8-6-7-11-17(14)19)13-22-16-9-4-3-5-10-16/h3-6,8-10,15,18,20H,2,7,11-13H2,1H3
InChIKeyZZHISTGJFFXWDI-UHFFFAOYSA-N
MW338.90 g/mol
LogP4.98
Rot. Bonds8

About 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol

2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol (PubChem CID 166109152) has the molecular formula C18H23ClO2S and a molecular weight of 338.90 g/mol. Its IUPAC name is 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol
PubChem CID166109152
Molecular FormulaC18H23ClO2S
Molecular Weight338.90 g/mol
Exact Mass338.11
IUPAC Name2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol
SMILESCCOC(O)C(CSc1ccccc1)CC1=C(Cl)CCC=C1
InChIInChI=1S/C18H23ClO2S/c1-2-21-18(20)15(12-14-8-6-7-11-17(14)19)13-22-16-9-4-3-5-10-16/h3-6,8-10,15,18,20H,2,7,11-13H2,1H3
InChIKeyZZHISTGJFFXWDI-UHFFFAOYSA-N
XLogP4.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
CID 146018141
2-Ethoxypropan-2-ol;3-(phenylsulfanylmethyl)oxolan-2-ol
CID 141977508
(4R,6R)-4-methyl-6-(phenylsulfanylmethyl)oxan-2-ol
CID 11031948

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol?
The IUPAC name of 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol (CID 166109152) is 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol.
What is the SMILES notation for 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol?
The canonical SMILES for 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol is CCOC(O)C(CSc1ccccc1)CC1=C(Cl)CCC=C1.
What is the InChIKey of 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol?
The InChIKey is ZZHISTGJFFXWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO2S/c1-2-21-18(20)15(12-14-8-6-7-11-17(14)19)13-22-16-9-4-3-5-10-16/h3-6,8-10,15,18,20H,2,7,11-13H2,1H3.
What are the key properties of 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol?
2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol has a molecular weight of 338.90 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-1-ethoxy-3-phenylsulfanylpropan-1-ol is sourced from PubChem (CID 166109152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).