1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol

C22H34O2S — CID 102256452

IUPAC1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol
SMILESOSC(C(O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34O2S/c23-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25-24)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-20,23-24H,1-12H2
InChIKeyICYOVDIXBQBVIG-UHFFFAOYSA-N
MW362.58 g/mol
LogP5.35
Rot. Bonds4

About 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol

1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol (PubChem CID 102256452) has the molecular formula C22H34O2S and a molecular weight of 362.58 g/mol. Its IUPAC name is 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol.

Molecular Properties

Compound Name1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol
PubChem CID102256452
Molecular FormulaC22H34O2S
Molecular Weight362.58 g/mol
Exact Mass362.23
IUPAC Name1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol
SMILESOSC(C(O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H34O2S/c23-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25-24)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-20,23-24H,1-12H2
InChIKeyICYOVDIXBQBVIG-UHFFFAOYSA-N
XLogP5.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol?
The IUPAC name of 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol (CID 102256452) is 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol.
What is the SMILES notation for 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol?
The canonical SMILES for 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol is OSC(C(O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol?
The InChIKey is ICYOVDIXBQBVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2S/c23-19(21-7-13-1-14(8-21)3-15(2-13)9-21)20(25-24)22-10-16-4-17(11-22)6-18(5-16)12-22/h13-20,23-24H,1-12H2.
What are the key properties of 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol?
1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol has a molecular weight of 362.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(1-adamantyl)-2-hydroxysulfanylethanol is sourced from PubChem (CID 102256452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).