sulfanyl (1E)-N-butoxymethanimidothioate

C5H11NOS2 — CID 137490278

IUPACsulfanyl (1E)-N-butoxymethanimidothioate
SMILESCCCCO/N=C/SS
InChIInChI=1S/C5H11NOS2/c1-2-3-4-7-6-5-9-8/h5,8H,2-4H2,1H3/b6-5+
InChIKeyDPSHTAJKHVNUOE-AATRIKPKSA-N
MW165.28 g/mol
LogP2.32
Rot. Bonds5

About sulfanyl (1E)-N-butoxymethanimidothioate

sulfanyl (1E)-N-butoxymethanimidothioate (PubChem CID 137490278) has the molecular formula C5H11NOS2 and a molecular weight of 165.28 g/mol. Its IUPAC name is sulfanyl (1E)-N-butoxymethanimidothioate.

Molecular Properties

Compound Namesulfanyl (1E)-N-butoxymethanimidothioate
PubChem CID137490278
Molecular FormulaC5H11NOS2
Molecular Weight165.28 g/mol
Exact Mass165.03
IUPAC Namesulfanyl (1E)-N-butoxymethanimidothioate
SMILESCCCCO/N=C/SS
InChIInChI=1S/C5H11NOS2/c1-2-3-4-7-6-5-9-8/h5,8H,2-4H2,1H3/b6-5+
InChIKeyDPSHTAJKHVNUOE-AATRIKPKSA-N
XLogP2.32
TPSA21.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N'-dipentoxyethane-1,2-diimine
CID 118112396
(E)-N-butoxy-2-chloroethanimine
CID 18926175
(E)-N,N'-dihexoxyethane-1,2-diimine
CID 174854419
(1E)-1-butoxyiminopropan-2-amine
CID 58684780
(2E)-2-butoxyiminoacetic acid
CID 88725483
(E)-N-pentoxypentan-1-imine
CID 18714719
butyl nitrite;propyl nitrite
CID 88771471
triethyl-[3-[(Z)-[(2Z)-2-[3-(triethylazaniumyl)propoxyimino]ethylidene]amino]oxypropyl]azanium
CID 6433529
cobalt;2-N,3-N-dibutoxybutane-2,3-diimine
CID 174757879
butoxythallium
CID 139687622
(E)-N-(3-methoxypropoxy)butan-1-imine
CID 172988746
trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738359

Frequently Asked Questions

What is the IUPAC name of sulfanyl (1E)-N-butoxymethanimidothioate?
The IUPAC name of sulfanyl (1E)-N-butoxymethanimidothioate (CID 137490278) is sulfanyl (1E)-N-butoxymethanimidothioate.
What is the SMILES notation for sulfanyl (1E)-N-butoxymethanimidothioate?
The canonical SMILES for sulfanyl (1E)-N-butoxymethanimidothioate is CCCCO/N=C/SS.
What is the InChIKey of sulfanyl (1E)-N-butoxymethanimidothioate?
The InChIKey is DPSHTAJKHVNUOE-AATRIKPKSA-N. The full InChI is InChI=1S/C5H11NOS2/c1-2-3-4-7-6-5-9-8/h5,8H,2-4H2,1H3/b6-5+.
What are the key properties of sulfanyl (1E)-N-butoxymethanimidothioate?
sulfanyl (1E)-N-butoxymethanimidothioate has a molecular weight of 165.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl (1E)-N-butoxymethanimidothioate is sourced from PubChem (CID 137490278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).