2-amino-3,3-dimethylbutanethioic S-acid

C6H13NOS — CID 141177155

IUPAC2-amino-3,3-dimethylbutanethioic S-acid
SMILESCC(C)(C)C(N)C(=O)S
InChIInChI=1S/C6H13NOS/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
InChIKeyPGCPBSXHIIOLPM-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.82
Rot. Bonds1

About 2-amino-3,3-dimethylbutanethioic S-acid

2-amino-3,3-dimethylbutanethioic S-acid (PubChem CID 141177155) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 2-amino-3,3-dimethylbutanethioic S-acid.

Molecular Properties

Compound Name2-amino-3,3-dimethylbutanethioic S-acid
PubChem CID141177155
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name2-amino-3,3-dimethylbutanethioic S-acid
SMILESCC(C)(C)C(N)C(=O)S
InChIInChI=1S/C6H13NOS/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
InChIKeyPGCPBSXHIIOLPM-UHFFFAOYSA-N
XLogP0.82
TPSA43.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-hydroxy-3,3-dimethylbutanamide
CID 63992597
(4S)-4-amino-5,5-dimethylhexan-3-one
CID 58054153
2-amino-N,3,3-trimethylbutanehydrazide
CID 116848874
tert-butyl (2S)-2-amino-3,3-dimethylbutanoate;hydrochloride
CID 56776989
(4S)-4-amino-2,2,5,5-tetramethylhexan-3-one;ethane;molecular hydrogen
CID 177194382
2-amino-N,3,3-trimethylbutanamide;hydrochloride
CID 22129480
(2S)-2-aminopropanethioic S-acid;hydrochloride
CID 88799460
2-amino-N,N-bis(2-amino-2-oxoethyl)-3,3-dimethylbutanamide
CID 76977906
(2S)-2-amino-N',3,3-trimethylbutanehydrazide
CID 89289815
trimethylsilyl 2-amino-3,3-dimethylbutanoate
CID 90102815
(2S)-2-amino-N-carbamoyl-N,3,3-trimethylbutanamide
CID 87212961
5-amino-6,6-dimethylhept-1-yn-4-one
CID 116611317

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethylbutanethioic S-acid?
The IUPAC name of 2-amino-3,3-dimethylbutanethioic S-acid (CID 141177155) is 2-amino-3,3-dimethylbutanethioic S-acid.
What is the SMILES notation for 2-amino-3,3-dimethylbutanethioic S-acid?
The canonical SMILES for 2-amino-3,3-dimethylbutanethioic S-acid is CC(C)(C)C(N)C(=O)S.
What is the InChIKey of 2-amino-3,3-dimethylbutanethioic S-acid?
The InChIKey is PGCPBSXHIIOLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9).
What are the key properties of 2-amino-3,3-dimethylbutanethioic S-acid?
2-amino-3,3-dimethylbutanethioic S-acid has a molecular weight of 147.24 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethylbutanethioic S-acid is sourced from PubChem (CID 141177155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).