3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol

C11H21N3OS — CID 114370571

IUPAC3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol
SMILESCn1cc(SC(CO)C(N)C(C)(C)C)cn1
InChIInChI=1S/C11H21N3OS/c1-11(2,3)10(12)9(7-15)16-8-5-13-14(4)6-8/h5-6,9-10,15H,7,12H2,1-4H3
InChIKeyDUJKEUGQOZVAAV-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.25
Rot. Bonds4

About 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol

3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol (PubChem CID 114370571) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol.

Molecular Properties

Compound Name3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol
PubChem CID114370571
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol
SMILESCn1cc(SC(CO)C(N)C(C)(C)C)cn1
InChIInChI=1S/C11H21N3OS/c1-11(2,3)10(12)9(7-15)16-8-5-13-14(4)6-8/h5-6,9-10,15H,7,12H2,1-4H3
InChIKeyDUJKEUGQOZVAAV-UHFFFAOYSA-N
XLogP1.25
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol?
The IUPAC name of 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol (CID 114370571) is 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol.
What is the SMILES notation for 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol?
The canonical SMILES for 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol is Cn1cc(SC(CO)C(N)C(C)(C)C)cn1.
What is the InChIKey of 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol?
The InChIKey is DUJKEUGQOZVAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-11(2,3)10(12)9(7-15)16-8-5-13-14(4)6-8/h5-6,9-10,15H,7,12H2,1-4H3.
What are the key properties of 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol?
3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol has a molecular weight of 243.38 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethyl-2-(1-methylpyrazol-4-yl)sulfanylpentan-1-ol is sourced from PubChem (CID 114370571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).