butane;7-(ethenylamino)hept-1-ene-3-thiol

C13H27NS — CID 143368931

IUPACbutane;7-(ethenylamino)hept-1-ene-3-thiol
SMILESC=CNCCCCC(S)C=C.CCCC
InChIInChI=1S/C9H17NS.C4H10/c1-3-9(11)7-5-6-8-10-4-2;1-3-4-2/h3-4,9-11H,1-2,5-8H2;3-4H2,1-2H3
InChIKeyABIMWEZRHHSVDH-UHFFFAOYSA-N
MW229.43 g/mol
LogP4.18
Rot. Bonds8

About butane;7-(ethenylamino)hept-1-ene-3-thiol

butane;7-(ethenylamino)hept-1-ene-3-thiol (PubChem CID 143368931) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is butane;7-(ethenylamino)hept-1-ene-3-thiol.

Molecular Properties

Compound Namebutane;7-(ethenylamino)hept-1-ene-3-thiol
PubChem CID143368931
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC Namebutane;7-(ethenylamino)hept-1-ene-3-thiol
SMILESC=CNCCCCC(S)C=C.CCCC
InChIInChI=1S/C9H17NS.C4H10/c1-3-9(11)7-5-6-8-10-4-2;1-3-4-2/h3-4,9-11H,1-2,5-8H2;3-4H2,1-2H3
InChIKeyABIMWEZRHHSVDH-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;7-(ethenylamino)hept-1-ene-3-thiol?
The IUPAC name of butane;7-(ethenylamino)hept-1-ene-3-thiol (CID 143368931) is butane;7-(ethenylamino)hept-1-ene-3-thiol.
What is the SMILES notation for butane;7-(ethenylamino)hept-1-ene-3-thiol?
The canonical SMILES for butane;7-(ethenylamino)hept-1-ene-3-thiol is C=CNCCCCC(S)C=C.CCCC.
What is the InChIKey of butane;7-(ethenylamino)hept-1-ene-3-thiol?
The InChIKey is ABIMWEZRHHSVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS.C4H10/c1-3-9(11)7-5-6-8-10-4-2;1-3-4-2/h3-4,9-11H,1-2,5-8H2;3-4H2,1-2H3.
What are the key properties of butane;7-(ethenylamino)hept-1-ene-3-thiol?
butane;7-(ethenylamino)hept-1-ene-3-thiol has a molecular weight of 229.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;7-(ethenylamino)hept-1-ene-3-thiol is sourced from PubChem (CID 143368931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).