methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate

C12H22OS2 — CID 11139435

IUPACmethyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate
SMILESC=C[C@H](C)[C@@H](C(=S)SC)[C@H](O)C(C)(C)C
InChIInChI=1S/C12H22OS2/c1-7-8(2)9(11(14)15-6)10(13)12(3,4)5/h7-10,13H,1H2,2-6H3/t8-,9+,10-/m0/s1
InChIKeyBBMFOTYNRBMFKF-AEJSXWLSSA-N
MW246.44 g/mol
LogP3.52
Rot. Bonds4

About methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate

methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate (PubChem CID 11139435) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate
PubChem CID11139435
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Namemethyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate
SMILESC=C[C@H](C)[C@@H](C(=S)SC)[C@H](O)C(C)(C)C
InChIInChI=1S/C12H22OS2/c1-7-8(2)9(11(14)15-6)10(13)12(3,4)5/h7-10,13H,1H2,2-6H3/t8-,9+,10-/m0/s1
InChIKeyBBMFOTYNRBMFKF-AEJSXWLSSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate
CID 11053518
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
1-chloro-2-(chloromethyl)-2,4-dimethylhex-5-en-3-ol
CID 23207997
3,4-dimethylhexa-1,5-diene
CID 521244
(4S,5S)-5-hydroxy-2,2,6,6-tetramethyl-4-propan-2-ylheptan-3-one
CID 134905198
2,2,5-trimethylhexane-3,4-diol
CID 103456431
(3S)-4-methyl-4-sulfanylpent-1-en-3-ol
CID 90370975
(2R,3R,4S,5S)-3,5-dimethylhept-6-ene-2,4-diol
CID 100972297
2,2,6,6-tetramethylheptane-3,4,5-triol
CID 18916262
azane;4-methylpent-1-en-3-ol
CID 175575018
3-methyl-2-methylsulfanylpent-4-enamide
CID 12592966
(Z)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 10944329

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate?
The IUPAC name of methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate (CID 11139435) is methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate.
What is the SMILES notation for methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate?
The canonical SMILES for methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate is C=C[C@H](C)[C@@H](C(=S)SC)[C@H](O)C(C)(C)C.
What is the InChIKey of methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate?
The InChIKey is BBMFOTYNRBMFKF-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H22OS2/c1-7-8(2)9(11(14)15-6)10(13)12(3,4)5/h7-10,13H,1H2,2-6H3/t8-,9+,10-/m0/s1.
What are the key properties of methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate?
methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate has a molecular weight of 246.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate is sourced from PubChem (CID 11139435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).