3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol

C18H31NOS — CID 66105660

IUPAC3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCCNC(CSCC(C)CO)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31NOS/c1-6-19-17(13-21-12-14(2)11-20)15-7-9-16(10-8-15)18(3,4)5/h7-10,14,17,19-20H,6,11-13H2,1-5H3
InChIKeySGPNQSYIIKWXPB-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.00
Rot. Bonds8

About 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol

3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66105660) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
PubChem CID66105660
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
SMILESCCNC(CSCC(C)CO)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H31NOS/c1-6-19-17(13-21-12-14(2)11-20)15-7-9-16(10-8-15)18(3,4)5/h7-10,14,17,19-20H,6,11-13H2,1-5H3
InChIKeySGPNQSYIIKWXPB-UHFFFAOYSA-N
XLogP4.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(ethylamino)-2-(4-propylphenyl)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66102568
3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105437
1-(4-tert-butylphenyl)-N-methyl-2-(2-methylbutylsulfanyl)ethanamine
CID 107763794
3-[2-(4-ethoxyphenyl)-2-(methylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66103243
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
N-ethyl-2-(2-methylpropylsulfanyl)-1-(4-propylphenyl)ethanamine
CID 64611527
3-[2-(ethylamino)-2-(4-methylphenyl)ethyl]sulfanylpropan-1-ol
CID 66127937
N-ethyl-2-ethylsulfanyl-1-phenylethanamine
CID 64613608
1-(4-tert-butylphenyl)-N-ethyl-2-piperidin-1-ylethanamine
CID 63466191
1-(4-tert-butylphenyl)-N-ethyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135023
N-ethyl-1-(4-fluorophenyl)-2-propylsulfanylethanamine
CID 65128632
ethyl 2-[2-(ethylamino)-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetate
CID 64615017

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol (CID 66105660) is 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol is CCNC(CSCC(C)CO)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is SGPNQSYIIKWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-6-19-17(13-21-12-14(2)11-20)15-7-9-16(10-8-15)18(3,4)5/h7-10,14,17,19-20H,6,11-13H2,1-5H3.
What are the key properties of 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol?
3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 309.52 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66105660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).