3-(propan-2-ylamino)thiane-3-carboxylic acid

C9H17NO2S — CID 62871063

IUPAC3-(propan-2-ylamino)thiane-3-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCSC1
InChIInChI=1S/C9H17NO2S/c1-7(2)10-9(8(11)12)4-3-5-13-6-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyVFTFGKUGUCMKAG-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.33
Rot. Bonds3

About 3-(propan-2-ylamino)thiane-3-carboxylic acid

3-(propan-2-ylamino)thiane-3-carboxylic acid (PubChem CID 62871063) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-(propan-2-ylamino)thiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylamino)thiane-3-carboxylic acid
PubChem CID62871063
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name3-(propan-2-ylamino)thiane-3-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCSC1
InChIInChI=1S/C9H17NO2S/c1-7(2)10-9(8(11)12)4-3-5-13-6-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyVFTFGKUGUCMKAG-UHFFFAOYSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)thiane-3-carboxylic acid?
The IUPAC name of 3-(propan-2-ylamino)thiane-3-carboxylic acid (CID 62871063) is 3-(propan-2-ylamino)thiane-3-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylamino)thiane-3-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylamino)thiane-3-carboxylic acid is CC(C)NC1(C(=O)O)CCCSC1.
What is the InChIKey of 3-(propan-2-ylamino)thiane-3-carboxylic acid?
The InChIKey is VFTFGKUGUCMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)10-9(8(11)12)4-3-5-13-6-9/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-(propan-2-ylamino)thiane-3-carboxylic acid?
3-(propan-2-ylamino)thiane-3-carboxylic acid has a molecular weight of 203.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)thiane-3-carboxylic acid is sourced from PubChem (CID 62871063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).