2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol

C18H29NOS — CID 20573014

IUPAC2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol
SMILESCCNCCC(C)(O)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C18H29NOS/c1-3-19-14-13-18(2,20)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h9-12,16,19-20H,3-8,13-14H2,1-2H3
InChIKeyXXTDIACZJGXHKV-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.32
Rot. Bonds7

About 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol

2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol (PubChem CID 20573014) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol.

Molecular Properties

Compound Name2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol
PubChem CID20573014
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol
SMILESCCNCCC(C)(O)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C18H29NOS/c1-3-19-14-13-18(2,20)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h9-12,16,19-20H,3-8,13-14H2,1-2H3
InChIKeyXXTDIACZJGXHKV-UHFFFAOYSA-N
XLogP4.32
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol?
The IUPAC name of 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol (CID 20573014) is 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol.
What is the SMILES notation for 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol?
The canonical SMILES for 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol is CCNCCC(C)(O)c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol?
The InChIKey is XXTDIACZJGXHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-3-19-14-13-18(2,20)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h9-12,16,19-20H,3-8,13-14H2,1-2H3.
What are the key properties of 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol?
2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol has a molecular weight of 307.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylsulfanylphenyl)-4-(ethylamino)butan-2-ol is sourced from PubChem (CID 20573014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).