2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol

C12H25NOS — CID 66179101

IUPAC2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1CCCSC1
InChIInChI=1S/C12H25NOS/c1-10(2)7-12(3,14)9-13-11-5-4-6-15-8-11/h10-11,13-14H,4-9H2,1-3H3
InChIKeyKLKPQOFVOFYQEN-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.27
Rot. Bonds5

About 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol

2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol (PubChem CID 66179101) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol
PubChem CID66179101
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1CCCSC1
InChIInChI=1S/C12H25NOS/c1-10(2)7-12(3,14)9-13-11-5-4-6-15-8-11/h10-11,13-14H,4-9H2,1-3H3
InChIKeyKLKPQOFVOFYQEN-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol (CID 66179101) is 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol is CC(C)CC(C)(O)CNC1CCCSC1.
What is the InChIKey of 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol?
The InChIKey is KLKPQOFVOFYQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-10(2)7-12(3,14)9-13-11-5-4-6-15-8-11/h10-11,13-14H,4-9H2,1-3H3.
What are the key properties of 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol?
2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(thian-3-ylamino)pentan-2-ol is sourced from PubChem (CID 66179101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).