4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine

C13H27NS — CID 83196626

IUPAC4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine
SMILESCCCNC1CSCC1CCC(C)(C)C
InChIInChI=1S/C13H27NS/c1-5-8-14-12-10-15-9-11(12)6-7-13(2,3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyQTLRKXHFOFFROL-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.54
Rot. Bonds5

About 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine

4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine (PubChem CID 83196626) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine
PubChem CID83196626
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Name4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine
SMILESCCCNC1CSCC1CCC(C)(C)C
InChIInChI=1S/C13H27NS/c1-5-8-14-12-10-15-9-11(12)6-7-13(2,3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyQTLRKXHFOFFROL-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine?
The IUPAC name of 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine (CID 83196626) is 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine?
The canonical SMILES for 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine is CCCNC1CSCC1CCC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine?
The InChIKey is QTLRKXHFOFFROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-5-8-14-12-10-15-9-11(12)6-7-13(2,3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine?
4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine has a molecular weight of 229.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-N-propylthiolan-3-amine is sourced from PubChem (CID 83196626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).