2-(thian-3-ylcarbamoylamino)hexanoic acid

C12H22N2O3S — CID 113364262

IUPAC2-(thian-3-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NC1CCCSC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-2-3-6-10(11(15)16)14-12(17)13-9-5-4-7-18-8-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyMLAKBVLUKDFPSD-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.82
Rot. Bonds6

About 2-(thian-3-ylcarbamoylamino)hexanoic acid

2-(thian-3-ylcarbamoylamino)hexanoic acid (PubChem CID 113364262) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-(thian-3-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name2-(thian-3-ylcarbamoylamino)hexanoic acid
PubChem CID113364262
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-(thian-3-ylcarbamoylamino)hexanoic acid
SMILESCCCCC(NC(=O)NC1CCCSC1)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-2-3-6-10(11(15)16)14-12(17)13-9-5-4-7-18-8-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyMLAKBVLUKDFPSD-UHFFFAOYSA-N
XLogP1.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364258
4-methylsulfonyl-2-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 113364149
(2R)-2-(cyclooctylcarbamoylamino)pentanoic acid
CID 107565953
(2S)-2-(oxolan-3-ylcarbamoylamino)hexanoic acid
CID 107144880
(2R)-2-(cyclopropylcarbamoylamino)pentanoic acid
CID 107564781
(2S)-2-[(2,2-dimethylcyclohexyl)carbamoylamino]hexanoic acid
CID 107146309
(2S)-2-[(2,2-dimethyloxan-4-yl)carbamoylamino]hexanoic acid
CID 107146447
(2R)-2-(cycloheptylcarbamoylamino)hexanedioic acid
CID 107838293
2-(1-cyclohexylpropylcarbamoylamino)hexanoic acid
CID 62406894
2-(dicyclopropylmethylcarbamoylamino)hexanoic acid
CID 61480513
2-(cyclohexylcarbamoylamino)butanoic acid
CID 43469984
2-methyl-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364259

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-ylcarbamoylamino)hexanoic acid?
The IUPAC name of 2-(thian-3-ylcarbamoylamino)hexanoic acid (CID 113364262) is 2-(thian-3-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 2-(thian-3-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for 2-(thian-3-ylcarbamoylamino)hexanoic acid is CCCCC(NC(=O)NC1CCCSC1)C(=O)O.
What is the InChIKey of 2-(thian-3-ylcarbamoylamino)hexanoic acid?
The InChIKey is MLAKBVLUKDFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-3-6-10(11(15)16)14-12(17)13-9-5-4-7-18-8-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(thian-3-ylcarbamoylamino)hexanoic acid?
2-(thian-3-ylcarbamoylamino)hexanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 113364262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).