2-methyl-5-(1-sulfanylethylamino)pentan-2-ol

C8H19NOS — CID 123494689

IUPAC2-methyl-5-(1-sulfanylethylamino)pentan-2-ol
SMILESCC(S)NCCCC(C)(C)O
InChIInChI=1S/C8H19NOS/c1-7(11)9-6-4-5-8(2,3)10/h7,9-11H,4-6H2,1-3H3
InChIKeyXVNMRHBVDROGDL-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.40
Rot. Bonds5

About 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol

2-methyl-5-(1-sulfanylethylamino)pentan-2-ol (PubChem CID 123494689) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol.

Molecular Properties

Compound Name2-methyl-5-(1-sulfanylethylamino)pentan-2-ol
PubChem CID123494689
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name2-methyl-5-(1-sulfanylethylamino)pentan-2-ol
SMILESCC(S)NCCCC(C)(C)O
InChIInChI=1S/C8H19NOS/c1-7(11)9-6-4-5-8(2,3)10/h7,9-11H,4-6H2,1-3H3
InChIKeyXVNMRHBVDROGDL-UHFFFAOYSA-N
XLogP1.40
TPSA32.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol?
The IUPAC name of 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol (CID 123494689) is 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol.
What is the SMILES notation for 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol?
The canonical SMILES for 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol is CC(S)NCCCC(C)(C)O.
What is the InChIKey of 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol?
The InChIKey is XVNMRHBVDROGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-7(11)9-6-4-5-8(2,3)10/h7,9-11H,4-6H2,1-3H3.
What are the key properties of 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol?
2-methyl-5-(1-sulfanylethylamino)pentan-2-ol has a molecular weight of 177.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-sulfanylethylamino)pentan-2-ol is sourced from PubChem (CID 123494689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).