3-aminopropane-1-thiol;hydrate;hydrochloride

C3H12ClNOS — CID 56766344

IUPAC3-aminopropane-1-thiol;hydrate;hydrochloride
SMILESCl.NCCCS.O
InChIInChI=1S/C3H9NS.ClH.H2O/c4-2-1-3-5;;/h5H,1-4H2;1H;1H2
InChIKeyRCCVDOSAXHPSBF-UHFFFAOYSA-N
MW145.66 g/mol
LogP-0.14
Rot. Bonds2

About 3-aminopropane-1-thiol;hydrate;hydrochloride

3-aminopropane-1-thiol;hydrate;hydrochloride (PubChem CID 56766344) has the molecular formula C3H12ClNOS and a molecular weight of 145.66 g/mol. Its IUPAC name is 3-aminopropane-1-thiol;hydrate;hydrochloride.

Molecular Properties

Compound Name3-aminopropane-1-thiol;hydrate;hydrochloride
PubChem CID56766344
Molecular FormulaC3H12ClNOS
Molecular Weight145.66 g/mol
Exact Mass145.03
IUPAC Name3-aminopropane-1-thiol;hydrate;hydrochloride
SMILESCl.NCCCS.O
InChIInChI=1S/C3H9NS.ClH.H2O/c4-2-1-3-5;;/h5H,1-4H2;1H;1H2
InChIKeyRCCVDOSAXHPSBF-UHFFFAOYSA-N
XLogP-0.14
TPSA57.52 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.66
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1-thiol;hydrate;hydrochloride?
The IUPAC name of 3-aminopropane-1-thiol;hydrate;hydrochloride (CID 56766344) is 3-aminopropane-1-thiol;hydrate;hydrochloride.
What is the SMILES notation for 3-aminopropane-1-thiol;hydrate;hydrochloride?
The canonical SMILES for 3-aminopropane-1-thiol;hydrate;hydrochloride is Cl.NCCCS.O.
What is the InChIKey of 3-aminopropane-1-thiol;hydrate;hydrochloride?
The InChIKey is RCCVDOSAXHPSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NS.ClH.H2O/c4-2-1-3-5;;/h5H,1-4H2;1H;1H2.
What are the key properties of 3-aminopropane-1-thiol;hydrate;hydrochloride?
3-aminopropane-1-thiol;hydrate;hydrochloride has a molecular weight of 145.66 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropane-1-thiol;hydrate;hydrochloride is sourced from PubChem (CID 56766344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).