S-sulfanyl 3-(propan-2-ylamino)propanethioate

C6H13NOS2 — CID 134462355

IUPACS-sulfanyl 3-(propan-2-ylamino)propanethioate
SMILESCC(C)NCCC(=O)SS
InChIInChI=1S/C6H13NOS2/c1-5(2)7-4-3-6(8)10-9/h5,7,9H,3-4H2,1-2H3
InChIKeyQHKPSQJZKLCNQE-UHFFFAOYSA-N
MW179.31 g/mol
LogP1.48
Rot. Bonds4

About S-sulfanyl 3-(propan-2-ylamino)propanethioate

S-sulfanyl 3-(propan-2-ylamino)propanethioate (PubChem CID 134462355) has the molecular formula C6H13NOS2 and a molecular weight of 179.31 g/mol. Its IUPAC name is S-sulfanyl 3-(propan-2-ylamino)propanethioate.

Molecular Properties

Compound NameS-sulfanyl 3-(propan-2-ylamino)propanethioate
PubChem CID134462355
Molecular FormulaC6H13NOS2
Molecular Weight179.31 g/mol
Exact Mass179.04
IUPAC NameS-sulfanyl 3-(propan-2-ylamino)propanethioate
SMILESCC(C)NCCC(=O)SS
InChIInChI=1S/C6H13NOS2/c1-5(2)7-4-3-6(8)10-9/h5,7,9H,3-4H2,1-2H3
InChIKeyQHKPSQJZKLCNQE-UHFFFAOYSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(propan-2-ylamino)heptan-3-one
CID 116556374
S-sulfanyl 2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethanethioate
CID 167191582
3-(propan-2-ylamino)propanamide
CID 18768059
sodium 3-(propan-2-ylamino)propanoate
CID 102309270
7,7,7-trifluoro-1-(propan-2-ylamino)heptan-3-one
CID 116556500
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60854503
1-methoxy-5-(propan-2-ylamino)pentan-2-one
CID 116558145
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
7-(propan-2-ylamino)hept-1-en-4-one
CID 116558076
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
N-(2-hydroxyethyl)-3-(propan-2-ylamino)propanamide
CID 60853066

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl 3-(propan-2-ylamino)propanethioate?
The IUPAC name of S-sulfanyl 3-(propan-2-ylamino)propanethioate (CID 134462355) is S-sulfanyl 3-(propan-2-ylamino)propanethioate.
What is the SMILES notation for S-sulfanyl 3-(propan-2-ylamino)propanethioate?
The canonical SMILES for S-sulfanyl 3-(propan-2-ylamino)propanethioate is CC(C)NCCC(=O)SS.
What is the InChIKey of S-sulfanyl 3-(propan-2-ylamino)propanethioate?
The InChIKey is QHKPSQJZKLCNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS2/c1-5(2)7-4-3-6(8)10-9/h5,7,9H,3-4H2,1-2H3.
What are the key properties of S-sulfanyl 3-(propan-2-ylamino)propanethioate?
S-sulfanyl 3-(propan-2-ylamino)propanethioate has a molecular weight of 179.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl 3-(propan-2-ylamino)propanethioate is sourced from PubChem (CID 134462355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).