3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol

C11H23NOS — CID 115882204

IUPAC3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol
SMILESCC(C)(CCO)CNC1CCCSC1
InChIInChI=1S/C11H23NOS/c1-11(2,5-6-13)9-12-10-4-3-7-14-8-10/h10,12-13H,3-9H2,1-2H3
InChIKeyKGPZTBWBIRDWAD-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.88
Rot. Bonds5

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

3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol (PubChem CID 115882204) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol
PubChem CID115882204
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol
SMILESCC(C)(CCO)CNC1CCCSC1
InChIInChI=1S/C11H23NOS/c1-11(2,5-6-13)9-12-10-4-3-7-14-8-10/h10,12-13H,3-9H2,1-2H3
InChIKeyKGPZTBWBIRDWAD-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,4-Dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol
CID 106172885
3-[(5,5-Dimethylthian-3-yl)amino]-2,2-difluoropropan-1-ol
CID 106172986
2-(Methylamino)-2-(thian-4-yl)ethanol
CID 84072795
2-(Propan-2-ylamino)-2-(thian-4-yl)ethanol
CID 121367682
5-(2,2,4,4-Tetramethylpentylsulfanylmethyl)pyrrolidin-2-ol
CID 123808890
(3-Butylsulfanylpiperidin-4-yl)methanol
CID 174390555
2-((Tetrahydro-2H-thiopyran-4-yl)amino)butan-1-ol
CID 43394823
4-Methyl-2-[(thian-4-yl)amino]pentan-1-ol
CID 61246708
[4-(Propan-2-ylamino)thian-4-yl]methanol
CID 61337388
[4-(Butan-2-ylamino)thian-4-yl]methanol
CID 61337389
2-Methyl-3-(thian-4-ylamino)propan-1-ol
CID 61528203
4-Methyl-2-[(thian-3-yl)amino]pentan-1-ol
CID 62871291

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol?
The IUPAC name of 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol (CID 115882204) is 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol is CC(C)(CCO)CNC1CCCSC1.
What is the InChIKey of 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol?
The InChIKey is KGPZTBWBIRDWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-11(2,5-6-13)9-12-10-4-3-7-14-8-10/h10,12-13H,3-9H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol?
3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol has a molecular weight of 217.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(thian-3-ylamino)butan-1-ol is sourced from PubChem (CID 115882204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).