3,3-dimethyl-1-(thian-4-yl)butan-2-amine

C11H23NS — CID 105145988

IUPAC3,3-dimethyl-1-(thian-4-yl)butan-2-amine
SMILESCC(C)(C)C(N)CC1CCSCC1
InChIInChI=1S/C11H23NS/c1-11(2,3)10(12)8-9-4-6-13-7-5-9/h9-10H,4-8,12H2,1-3H3
InChIKeyCQWORZDNKSTUAL-UHFFFAOYSA-N
MW201.38 g/mol
LogP2.89
Rot. Bonds2

About 3,3-dimethyl-1-(thian-4-yl)butan-2-amine

3,3-dimethyl-1-(thian-4-yl)butan-2-amine (PubChem CID 105145988) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(thian-4-yl)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(thian-4-yl)butan-2-amine
PubChem CID105145988
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name3,3-dimethyl-1-(thian-4-yl)butan-2-amine
SMILESCC(C)(C)C(N)CC1CCSCC1
InChIInChI=1S/C11H23NS/c1-11(2,3)10(12)8-9-4-6-13-7-5-9/h9-10H,4-8,12H2,1-3H3
InChIKeyCQWORZDNKSTUAL-UHFFFAOYSA-N
XLogP2.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(thian-4-yl)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(thian-4-yl)butan-2-amine (CID 105145988) is 3,3-dimethyl-1-(thian-4-yl)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(thian-4-yl)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(thian-4-yl)butan-2-amine is CC(C)(C)C(N)CC1CCSCC1.
What is the InChIKey of 3,3-dimethyl-1-(thian-4-yl)butan-2-amine?
The InChIKey is CQWORZDNKSTUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-11(2,3)10(12)8-9-4-6-13-7-5-9/h9-10H,4-8,12H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(thian-4-yl)butan-2-amine?
3,3-dimethyl-1-(thian-4-yl)butan-2-amine has a molecular weight of 201.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(thian-4-yl)butan-2-amine is sourced from PubChem (CID 105145988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).