2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol

C17H31NOS — CID 64614192

IUPAC2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol
SMILESCCCNC(CSCCO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NOS/c1-2-3-18-16(12-20-5-4-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16,18-19H,2-12H2,1H3
InChIKeyHJQSUVCXGBYUOM-UHFFFAOYSA-N
MW297.51 g/mol
LogP3.30
Rot. Bonds8

About 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol

2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol (PubChem CID 64614192) has the molecular formula C17H31NOS and a molecular weight of 297.51 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol
PubChem CID64614192
Molecular FormulaC17H31NOS
Molecular Weight297.51 g/mol
Exact Mass297.21
IUPAC Name2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol
SMILESCCCNC(CSCCO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NOS/c1-2-3-18-16(12-20-5-4-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16,18-19H,2-12H2,1H3
InChIKeyHJQSUVCXGBYUOM-UHFFFAOYSA-N
XLogP3.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.51
LogP ≤ 53.30
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-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol?
The IUPAC name of 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol (CID 64614192) is 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol?
The canonical SMILES for 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol is CCCNC(CSCCO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol?
The InChIKey is HJQSUVCXGBYUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NOS/c1-2-3-18-16(12-20-5-4-19)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16,18-19H,2-12H2,1H3.
What are the key properties of 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol?
2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol has a molecular weight of 297.51 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-(propylamino)ethyl]sulfanylethanol is sourced from PubChem (CID 64614192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).