1-amino-1,2-bis(sulfanyl)propan-2-ol

C3H9NOS2 — CID 141319546

IUPAC1-amino-1,2-bis(sulfanyl)propan-2-ol
SMILESCC(O)(S)C(N)S
InChIInChI=1S/C3H9NOS2/c1-3(5,7)2(4)6/h2,5-7H,4H2,1H3
InChIKeyMCLWWTQQINPMCN-UHFFFAOYSA-N
MW139.24 g/mol
LogP-0.16
Rot. Bonds1

About 1-amino-1,2-bis(sulfanyl)propan-2-ol

1-amino-1,2-bis(sulfanyl)propan-2-ol (PubChem CID 141319546) has the molecular formula C3H9NOS2 and a molecular weight of 139.24 g/mol. Its IUPAC name is 1-amino-1,2-bis(sulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-amino-1,2-bis(sulfanyl)propan-2-ol
PubChem CID141319546
Molecular FormulaC3H9NOS2
Molecular Weight139.24 g/mol
Exact Mass139.01
IUPAC Name1-amino-1,2-bis(sulfanyl)propan-2-ol
SMILESCC(O)(S)C(N)S
InChIInChI=1S/C3H9NOS2/c1-3(5,7)2(4)6/h2,5-7H,4H2,1H3
InChIKeyMCLWWTQQINPMCN-UHFFFAOYSA-N
XLogP-0.16
TPSA46.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1,2-bis(sulfanyl)propan-2-ol?
The IUPAC name of 1-amino-1,2-bis(sulfanyl)propan-2-ol (CID 141319546) is 1-amino-1,2-bis(sulfanyl)propan-2-ol.
What is the SMILES notation for 1-amino-1,2-bis(sulfanyl)propan-2-ol?
The canonical SMILES for 1-amino-1,2-bis(sulfanyl)propan-2-ol is CC(O)(S)C(N)S.
What is the InChIKey of 1-amino-1,2-bis(sulfanyl)propan-2-ol?
The InChIKey is MCLWWTQQINPMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NOS2/c1-3(5,7)2(4)6/h2,5-7H,4H2,1H3.
What are the key properties of 1-amino-1,2-bis(sulfanyl)propan-2-ol?
1-amino-1,2-bis(sulfanyl)propan-2-ol has a molecular weight of 139.24 g/mol, XLogP of -0.16, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1,2-bis(sulfanyl)propan-2-ol is sourced from PubChem (CID 141319546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).