2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile

C10H15NOS3 — CID 146188670

IUPAC2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
SMILESC=C(O)CCC(C)(C#N)SC(=S)SCC
InChIInChI=1S/C10H15NOS3/c1-4-14-9(13)15-10(3,7-11)6-5-8(2)12/h12H,2,4-6H2,1,3H3
InChIKeyBGENNSPAHQMUHN-UHFFFAOYSA-N
MW261.44 g/mol
LogP3.89
Rot. Bonds5

About 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile

2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile (PubChem CID 146188670) has the molecular formula C10H15NOS3 and a molecular weight of 261.44 g/mol. Its IUPAC name is 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile.

Molecular Properties

Compound Name2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
PubChem CID146188670
Molecular FormulaC10H15NOS3
Molecular Weight261.44 g/mol
Exact Mass261.03
IUPAC Name2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
SMILESC=C(O)CCC(C)(C#N)SC(=S)SCC
InChIInChI=1S/C10H15NOS3/c1-4-14-9(13)15-10(3,7-11)6-5-8(2)12/h12H,2,4-6H2,1,3H3
InChIKeyBGENNSPAHQMUHN-UHFFFAOYSA-N
XLogP3.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 171086940
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
(2,5-dioxopyrrolidin-1-yl) (4R)-4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 124584524
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 145127305
2-[[4-[2-[(4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoyl)amino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoic acid
CID 175840851
pyren-1-ylmethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylpentanoate
CID 132519979
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
4-cyano-4-ethylsulfanylcarbothioylsulfanyl-N-[1-(propan-2-yloxymethylamino)ethyl]pentanamide;ethane;3-methoxy-3-methylbutan-1-ol;2-methylpropane
CID 177172487
N-(2-aminoethyl)-4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanamide
CID 172516712

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile?
The IUPAC name of 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile (CID 146188670) is 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile.
What is the SMILES notation for 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile?
The canonical SMILES for 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile is C=C(O)CCC(C)(C#N)SC(=S)SCC.
What is the InChIKey of 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile?
The InChIKey is BGENNSPAHQMUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS3/c1-4-14-9(13)15-10(3,7-11)6-5-8(2)12/h12H,2,4-6H2,1,3H3.
What are the key properties of 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile?
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile has a molecular weight of 261.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile is sourced from PubChem (CID 146188670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).