(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol

C6H11NS2 — CID 134448062

IUPAC(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol
SMILESC=N/C(=C\SCC)CS
InChIInChI=1S/C6H11NS2/c1-3-9-5-6(4-8)7-2/h5,8H,2-4H2,1H3/b6-5-
InChIKeyBGTVULFUXDQXRM-WAYWQWQTSA-N
MW161.29 g/mol
LogP2.21
Rot. Bonds4

About (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol

(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol (PubChem CID 134448062) has the molecular formula C6H11NS2 and a molecular weight of 161.29 g/mol. Its IUPAC name is (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol.

Molecular Properties

Compound Name(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol
PubChem CID134448062
Molecular FormulaC6H11NS2
Molecular Weight161.29 g/mol
Exact Mass161.03
IUPAC Name(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol
SMILESC=N/C(=C\SCC)CS
InChIInChI=1S/C6H11NS2/c1-3-9-5-6(4-8)7-2/h5,8H,2-4H2,1H3/b6-5-
InChIKeyBGTVULFUXDQXRM-WAYWQWQTSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol?
The IUPAC name of (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol (CID 134448062) is (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol.
What is the SMILES notation for (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol?
The canonical SMILES for (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol is C=N/C(=C\SCC)CS.
What is the InChIKey of (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol?
The InChIKey is BGTVULFUXDQXRM-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H11NS2/c1-3-9-5-6(4-8)7-2/h5,8H,2-4H2,1H3/b6-5-.
What are the key properties of (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol?
(Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol has a molecular weight of 161.29 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethylsulfanyl-2-(methylideneamino)prop-2-ene-1-thiol is sourced from PubChem (CID 134448062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).