1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol

C7H17NOS — CID 66216823

IUPAC1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
SMILESCC(C)(O)CSCCCN
InChIInChI=1S/C7H17NOS/c1-7(2,9)6-10-5-3-4-8/h9H,3-6,8H2,1-2H3
InChIKeyRDNXUAGXLWBATL-UHFFFAOYSA-N
MW163.29 g/mol
LogP0.84
Rot. Bonds5

About 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol

1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol (PubChem CID 66216823) has the molecular formula C7H17NOS and a molecular weight of 163.29 g/mol. Its IUPAC name is 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
PubChem CID66216823
Molecular FormulaC7H17NOS
Molecular Weight163.29 g/mol
Exact Mass163.10
IUPAC Name1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol
SMILESCC(C)(O)CSCCCN
InChIInChI=1S/C7H17NOS/c1-7(2,9)6-10-5-3-4-8/h9H,3-6,8H2,1-2H3
InChIKeyRDNXUAGXLWBATL-UHFFFAOYSA-N
XLogP0.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol?
The IUPAC name of 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol (CID 66216823) is 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol is CC(C)(O)CSCCCN.
What is the InChIKey of 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol?
The InChIKey is RDNXUAGXLWBATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NOS/c1-7(2,9)6-10-5-3-4-8/h9H,3-6,8H2,1-2H3.
What are the key properties of 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol?
1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol has a molecular weight of 163.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylsulfanyl)-2-methylpropan-2-ol is sourced from PubChem (CID 66216823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).