2-(4-aminobut-2-enylsulfanyl)ethanol

C6H13NOS — CID 77110376

IUPAC2-(4-aminobut-2-enylsulfanyl)ethanol
SMILESNCC=CCSCCO
InChIInChI=1S/C6H13NOS/c7-3-1-2-5-9-6-4-8/h1-2,8H,3-7H2
InChIKeyDTDJEJZTBBFCCC-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.23
Rot. Bonds5

About 2-(4-aminobut-2-enylsulfanyl)ethanol

2-(4-aminobut-2-enylsulfanyl)ethanol (PubChem CID 77110376) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is 2-(4-aminobut-2-enylsulfanyl)ethanol.

Molecular Properties

Compound Name2-(4-aminobut-2-enylsulfanyl)ethanol
PubChem CID77110376
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC Name2-(4-aminobut-2-enylsulfanyl)ethanol
SMILESNCC=CCSCCO
InChIInChI=1S/C6H13NOS/c7-3-1-2-5-9-6-4-8/h1-2,8H,3-7H2
InChIKeyDTDJEJZTBBFCCC-UHFFFAOYSA-N
XLogP0.23
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-2-enylsulfanyl)ethanol?
The IUPAC name of 2-(4-aminobut-2-enylsulfanyl)ethanol (CID 77110376) is 2-(4-aminobut-2-enylsulfanyl)ethanol.
What is the SMILES notation for 2-(4-aminobut-2-enylsulfanyl)ethanol?
The canonical SMILES for 2-(4-aminobut-2-enylsulfanyl)ethanol is NCC=CCSCCO.
What is the InChIKey of 2-(4-aminobut-2-enylsulfanyl)ethanol?
The InChIKey is DTDJEJZTBBFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c7-3-1-2-5-9-6-4-8/h1-2,8H,3-7H2.
What are the key properties of 2-(4-aminobut-2-enylsulfanyl)ethanol?
2-(4-aminobut-2-enylsulfanyl)ethanol has a molecular weight of 147.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-2-enylsulfanyl)ethanol is sourced from PubChem (CID 77110376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).