(Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol

C11H21NS2 — CID 155002591

IUPAC(Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol
SMILESC=CC(C)S[C@@H](C)/C=C(\S)[C@H](C)NC
InChIInChI=1S/C11H21NS2/c1-6-8(2)14-9(3)7-11(13)10(4)12-5/h6-10,12-13H,1H2,2-5H3/b11-7-/t8?,9-,10-/m0/s1
InChIKeySLMFEPKTQCBIFJ-IDZQOIHRSA-N
MW231.43 g/mol
LogP3.10
Rot. Bonds6

About (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol

(Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol (PubChem CID 155002591) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol.

Molecular Properties

Compound Name(Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol
PubChem CID155002591
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name(Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol
SMILESC=CC(C)S[C@@H](C)/C=C(\S)[C@H](C)NC
InChIInChI=1S/C11H21NS2/c1-6-8(2)14-9(3)7-11(13)10(4)12-5/h6-10,12-13H,1H2,2-5H3/b11-7-/t8?,9-,10-/m0/s1
InChIKeySLMFEPKTQCBIFJ-IDZQOIHRSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol?
The IUPAC name of (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol (CID 155002591) is (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol.
What is the SMILES notation for (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol?
The canonical SMILES for (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol is C=CC(C)S[C@@H](C)/C=C(\S)[C@H](C)NC.
What is the InChIKey of (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol?
The InChIKey is SLMFEPKTQCBIFJ-IDZQOIHRSA-N. The full InChI is InChI=1S/C11H21NS2/c1-6-8(2)14-9(3)7-11(13)10(4)12-5/h6-10,12-13H,1H2,2-5H3/b11-7-/t8?,9-,10-/m0/s1.
What are the key properties of (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol?
(Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol has a molecular weight of 231.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,5S)-5-but-3-en-2-ylsulfanyl-2-(methylamino)hex-3-ene-3-thiol is sourced from PubChem (CID 155002591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).