2-methyl-4-(thian-2-ylmethylamino)butan-2-ol

C11H23NOS — CID 80600594

IUPAC2-methyl-4-(thian-2-ylmethylamino)butan-2-ol
SMILESCC(C)(O)CCNCC1CCCCS1
InChIInChI=1S/C11H23NOS/c1-11(2,13)6-7-12-9-10-5-3-4-8-14-10/h10,12-13H,3-9H2,1-2H3
InChIKeyDNHRYWLKNWMTAV-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.02
Rot. Bonds5

About 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol

2-methyl-4-(thian-2-ylmethylamino)butan-2-ol (PubChem CID 80600594) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-(thian-2-ylmethylamino)butan-2-ol
PubChem CID80600594
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name2-methyl-4-(thian-2-ylmethylamino)butan-2-ol
SMILESCC(C)(O)CCNCC1CCCCS1
InChIInChI=1S/C11H23NOS/c1-11(2,13)6-7-12-9-10-5-3-4-8-14-10/h10,12-13H,3-9H2,1-2H3
InChIKeyDNHRYWLKNWMTAV-UHFFFAOYSA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.02
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-methyl-4-(thian-2-ylmethylamino)butan-2-ol?
The IUPAC name of 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol (CID 80600594) is 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol.
What is the SMILES notation for 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol?
The canonical SMILES for 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol is CC(C)(O)CCNCC1CCCCS1.
What is the InChIKey of 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol?
The InChIKey is DNHRYWLKNWMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(2,13)6-7-12-9-10-5-3-4-8-14-10/h10,12-13H,3-9H2,1-2H3.
What are the key properties of 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol?
2-methyl-4-(thian-2-ylmethylamino)butan-2-ol has a molecular weight of 217.38 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thian-2-ylmethylamino)butan-2-ol is sourced from PubChem (CID 80600594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).