(3-sulfanylpropylamino) prop-2-ene-1-sulfonate

C6H13NO3S2 — CID 134219647

IUPAC(3-sulfanylpropylamino) prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)ONCCCS
InChIInChI=1S/C6H13NO3S2/c1-2-6-12(8,9)10-7-4-3-5-11/h2,7,11H,1,3-6H2
InChIKeyWHGYSVLCVVYNGX-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.34
Rot. Bonds7

About (3-sulfanylpropylamino) prop-2-ene-1-sulfonate

(3-sulfanylpropylamino) prop-2-ene-1-sulfonate (PubChem CID 134219647) has the molecular formula C6H13NO3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is (3-sulfanylpropylamino) prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name(3-sulfanylpropylamino) prop-2-ene-1-sulfonate
PubChem CID134219647
Molecular FormulaC6H13NO3S2
Molecular Weight211.31 g/mol
Exact Mass211.03
IUPAC Name(3-sulfanylpropylamino) prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)ONCCCS
InChIInChI=1S/C6H13NO3S2/c1-2-6-12(8,9)10-7-4-3-5-11/h2,7,11H,1,3-6H2
InChIKeyWHGYSVLCVVYNGX-UHFFFAOYSA-N
XLogP0.34
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-sulfanylpropylamino) 3-sulfanylpropane-1-sulfonate
CID 134219685
prop-2-enylsulfonyl prop-2-ene-1-sulfonate
CID 18671222
CID 174758420
CID 174758420
nitro prop-2-ene-1-sulfonate
CID 174788650
CID 173312842
CID 173312842
3-fluoropropyl prop-2-ene-1-sulfonate
CID 142698093
cyclopropyl prop-2-ene-1-sulfonate
CID 174799667
prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol
CID 155045725
lithium;carbanide;pentyl prop-2-ene-1-sulfonate
CID 174547804
2-(hexa-2,5-dienylamino)ethanethiol
CID 3058768
sodium;(2-aminoethylamino) ethenesulfonate;hydride
CID 175151064
11-(2-prop-2-enoxyethoxy)undecane-1-thiol
CID 59422673

Frequently Asked Questions

What is the IUPAC name of (3-sulfanylpropylamino) prop-2-ene-1-sulfonate?
The IUPAC name of (3-sulfanylpropylamino) prop-2-ene-1-sulfonate (CID 134219647) is (3-sulfanylpropylamino) prop-2-ene-1-sulfonate.
What is the SMILES notation for (3-sulfanylpropylamino) prop-2-ene-1-sulfonate?
The canonical SMILES for (3-sulfanylpropylamino) prop-2-ene-1-sulfonate is C=CCS(=O)(=O)ONCCCS.
What is the InChIKey of (3-sulfanylpropylamino) prop-2-ene-1-sulfonate?
The InChIKey is WHGYSVLCVVYNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S2/c1-2-6-12(8,9)10-7-4-3-5-11/h2,7,11H,1,3-6H2.
What are the key properties of (3-sulfanylpropylamino) prop-2-ene-1-sulfonate?
(3-sulfanylpropylamino) prop-2-ene-1-sulfonate has a molecular weight of 211.31 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-sulfanylpropylamino) prop-2-ene-1-sulfonate is sourced from PubChem (CID 134219647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).