2-pent-2-ynylsulfinylethanamine

C7H13NOS — CID 58685005

IUPAC2-pent-2-ynylsulfinylethanamine
SMILESCCC#CCS(=O)CCN
InChIInChI=1S/C7H13NOS/c1-2-3-4-6-10(9)7-5-8/h2,5-8H2,1H3
InChIKeyOIORUNHYDNQYKV-UHFFFAOYSA-N
MW159.25 g/mol
LogP0.11
Rot. Bonds3

About 2-pent-2-ynylsulfinylethanamine

2-pent-2-ynylsulfinylethanamine (PubChem CID 58685005) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is 2-pent-2-ynylsulfinylethanamine.

Molecular Properties

Compound Name2-pent-2-ynylsulfinylethanamine
PubChem CID58685005
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name2-pent-2-ynylsulfinylethanamine
SMILESCCC#CCS(=O)CCN
InChIInChI=1S/C7H13NOS/c1-2-3-4-6-10(9)7-5-8/h2,5-8H2,1H3
InChIKeyOIORUNHYDNQYKV-UHFFFAOYSA-N
XLogP0.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pent-2-ynylsulfinylethanamine?
The IUPAC name of 2-pent-2-ynylsulfinylethanamine (CID 58685005) is 2-pent-2-ynylsulfinylethanamine.
What is the SMILES notation for 2-pent-2-ynylsulfinylethanamine?
The canonical SMILES for 2-pent-2-ynylsulfinylethanamine is CCC#CCS(=O)CCN.
What is the InChIKey of 2-pent-2-ynylsulfinylethanamine?
The InChIKey is OIORUNHYDNQYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-2-3-4-6-10(9)7-5-8/h2,5-8H2,1H3.
What are the key properties of 2-pent-2-ynylsulfinylethanamine?
2-pent-2-ynylsulfinylethanamine has a molecular weight of 159.25 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-2-ynylsulfinylethanamine is sourced from PubChem (CID 58685005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).