1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol

C18H36O2S — CID 21424017

IUPAC1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol
SMILESCCCCCCCSCC(O)COC(C)C1CCCCC1
InChIInChI=1S/C18H36O2S/c1-3-4-5-6-10-13-21-15-18(19)14-20-16(2)17-11-8-7-9-12-17/h16-19H,3-15H2,1-2H3
InChIKeyAUNZTKUGNAZXDM-UHFFFAOYSA-N
MW316.55 g/mol
LogP5.04
Rot. Bonds12

About 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol

1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol (PubChem CID 21424017) has the molecular formula C18H36O2S and a molecular weight of 316.55 g/mol. Its IUPAC name is 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol
PubChem CID21424017
Molecular FormulaC18H36O2S
Molecular Weight316.55 g/mol
Exact Mass316.24
IUPAC Name1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol
SMILESCCCCCCCSCC(O)COC(C)C1CCCCC1
InChIInChI=1S/C18H36O2S/c1-3-4-5-6-10-13-21-15-18(19)14-20-16(2)17-11-8-7-9-12-17/h16-19H,3-15H2,1-2H3
InChIKeyAUNZTKUGNAZXDM-UHFFFAOYSA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.55
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethylhexoxy)-3-(4-fluorooctan-2-ylsulfanyl)propan-2-ol
CID 23195082
1-(2-Ethylhexoxy)-3-(4-fluorodecan-2-ylsulfanyl)propan-2-ol
CID 87968898
1-(2-Dodecylhexadecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
CID 164885310
1-(2-Decyltetradecoxy)-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propan-2-ol
CID 164885311
1-Propanol, 2-(decyloxy)-3-(dodecylthio)-
CID 11825883
2-Undecoxy-3-undecylsulfanylpropan-1-ol
CID 14989147
2-Dodecoxy-3-dodecylsulfanylpropan-1-ol
CID 15839504
3-Dodecylsulfanyl-2-octoxypropan-1-ol
CID 15839505
2-Decoxy-3-(2-methylundecylsulfanyl)propan-1-ol
CID 15839506
2-Decoxy-3-tetradecylsulfanylpropan-1-ol
CID 15839507
1-Dodecoxy-3-ethylsulfanylpropan-2-ol
CID 17895453
(2R,3R)-6-cyclohexyl-1-propan-2-ylsulfanylhexane-2,3-diol
CID 18642363

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol?
The IUPAC name of 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol (CID 21424017) is 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol?
The canonical SMILES for 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol is CCCCCCCSCC(O)COC(C)C1CCCCC1.
What is the InChIKey of 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol?
The InChIKey is AUNZTKUGNAZXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S/c1-3-4-5-6-10-13-21-15-18(19)14-20-16(2)17-11-8-7-9-12-17/h16-19H,3-15H2,1-2H3.
What are the key properties of 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol?
1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol has a molecular weight of 316.55 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylethoxy)-3-heptylsulfanylpropan-2-ol is sourced from PubChem (CID 21424017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).