4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol

C12H25NO2S — CID 106349010

IUPAC4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol
SMILESCC(C)(C)C(CCO)NC1CCS(=O)CC1
InChIInChI=1S/C12H25NO2S/c1-12(2,3)11(4-7-14)13-10-5-8-16(15)9-6-10/h10-11,13-14H,4-9H2,1-3H3
InChIKeyBQNXUYVREZURNQ-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.28
Rot. Bonds4

About 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol

4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol (PubChem CID 106349010) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol
PubChem CID106349010
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol
SMILESCC(C)(C)C(CCO)NC1CCS(=O)CC1
InChIInChI=1S/C12H25NO2S/c1-12(2,3)11(4-7-14)13-10-5-8-16(15)9-6-10/h10-11,13-14H,4-9H2,1-3H3
InChIKeyBQNXUYVREZURNQ-UHFFFAOYSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-dimethyl-3-[(1-methylpiperidin-3-yl)amino]pentan-1-ol
CID 106349071
3-[(2-cyclohexylcyclohexyl)amino]-4,4-dimethylpentan-1-ol
CID 106348908
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4,4-dimethylpentan-1-ol
CID 104663685
3-(1-cyclohexylethylamino)-4,4-dimethylpentan-1-ol
CID 113438636
3-(1-cyclopropylethylamino)-4,4-dimethylpentan-1-ol
CID 104925922
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-methylpiperidine-1-carboxamide
CID 106349311
3-[(3,3-dimethylpiperidin-4-yl)amino]-4,4-dimethylpentan-1-ol
CID 114235602
N-(1-hydroxy-4,4-dimethylpentan-3-yl)cycloheptanecarboxamide
CID 106353098
N-[(1S)-1-cyclopentylethyl]-1-oxothian-4-amine
CID 81385845
N-[(1R)-1-cyclopentylethyl]-1-oxothian-4-amine
CID 81394951
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,4-dimethylpentan-1-ol
CID 104925952
4,4-dimethyl-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]pentan-1-ol
CID 106348971

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol?
The IUPAC name of 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol (CID 106349010) is 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol?
The canonical SMILES for 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol is CC(C)(C)C(CCO)NC1CCS(=O)CC1.
What is the InChIKey of 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol?
The InChIKey is BQNXUYVREZURNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-12(2,3)11(4-7-14)13-10-5-8-16(15)9-6-10/h10-11,13-14H,4-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol?
4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol has a molecular weight of 247.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(1-oxothian-4-yl)amino]pentan-1-ol is sourced from PubChem (CID 106349010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).