S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate

C10H16OS2 — CID 142608839

IUPACS-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate
SMILESC/C=C(\C=C/CC)C(=O)SCCS
InChIInChI=1S/C10H16OS2/c1-3-5-6-9(4-2)10(11)13-8-7-12/h4-6,12H,3,7-8H2,1-2H3/b6-5-,9-4+
InChIKeyZDDRFYADIOIQIQ-CXBDEZGUSA-N
MW216.37 g/mol
LogP3.09
Rot. Bonds5

About S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate

S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate (PubChem CID 142608839) has the molecular formula C10H16OS2 and a molecular weight of 216.37 g/mol. Its IUPAC name is S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate.

Molecular Properties

Compound NameS-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate
PubChem CID142608839
Molecular FormulaC10H16OS2
Molecular Weight216.37 g/mol
Exact Mass216.06
IUPAC NameS-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate
SMILESC/C=C(\C=C/CC)C(=O)SCCS
InChIInChI=1S/C10H16OS2/c1-3-5-6-9(4-2)10(11)13-8-7-12/h4-6,12H,3,7-8H2,1-2H3/b6-5-,9-4+
InChIKeyZDDRFYADIOIQIQ-CXBDEZGUSA-N
XLogP3.09
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethylidenehept-4-en-2-one
CID 123873548
(E,2Z)-N-acetyl-2-ethylidenehex-3-enamide
CID 163760417
(Z,2E)-N-(aminomethyl)-2-ethylidenehex-3-enamide
CID 118029945
(4E,5Z)-4-ethylidene-2,3-dimethylocta-2,5-diene
CID 142428664
ethane;(Z,2E)-2-ethylidene-N-propan-2-ylhex-3-enamide
CID 166462652
(E)-pent-2-enoic acid
CID 638122
(2E)-3-fluorohepta-2,4-diene
CID 143797404
pent-2-enoic acid;hydrochloride
CID 156883966
ethyl (Z)-pent-2-enoate
CID 11332473
ethane;(Z,2E)-2-ethylidene-1-(2-methylphenyl)hex-3-en-1-one
CID 142097365
(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene
CID 143683567
dimagnesium bis((Z)-2-[(E)-but-1-enyl]but-2-enedioate)
CID 139786863

Frequently Asked Questions

What is the IUPAC name of S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate?
The IUPAC name of S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate (CID 142608839) is S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate.
What is the SMILES notation for S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate?
The canonical SMILES for S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate is C/C=C(\C=C/CC)C(=O)SCCS.
What is the InChIKey of S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate?
The InChIKey is ZDDRFYADIOIQIQ-CXBDEZGUSA-N. The full InChI is InChI=1S/C10H16OS2/c1-3-5-6-9(4-2)10(11)13-8-7-12/h4-6,12H,3,7-8H2,1-2H3/b6-5-,9-4+.
What are the key properties of S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate?
S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate has a molecular weight of 216.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-sulfanylethyl) (Z,2E)-2-ethylidenehex-3-enethioate is sourced from PubChem (CID 142608839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).