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

C11H20OS2 — CID 11053518

IUPACmethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate
SMILESC=CC[C@H](C(=S)SC)[C@@H](O)C(C)(C)C
InChIInChI=1S/C11H20OS2/c1-6-7-8(10(13)14-5)9(12)11(2,3)4/h6,8-9,12H,1,7H2,2-5H3/t8-,9+/m0/s1
InChIKeySUMLXUFZLWZQBT-DTWKUNHWSA-N
MW232.41 g/mol
LogP3.28
Rot. Bonds4

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

methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate (PubChem CID 11053518) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate
PubChem CID11053518
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Namemethyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate
SMILESC=CC[C@H](C(=S)SC)[C@@H](O)C(C)(C)C
InChIInChI=1S/C11H20OS2/c1-6-7-8(10(13)14-5)9(12)11(2,3)4/h6,8-9,12H,1,7H2,2-5H3/t8-,9+/m0/s1
InChIKeySUMLXUFZLWZQBT-DTWKUNHWSA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.28
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'}

Analyze methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3S)-2-[(1S)-1-hydroxy-2,2-dimethylpropyl]-3-methylpent-4-enedithioate
CID 11139435
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665
2-(1-hydroxyethyl)pent-4-enoic acid
CID 18940262
(Z)-4,4-dimethyl-1-methylsulfanyl-1-prop-2-enylsulfanylpent-1-en-3-ol
CID 10944329
(4R,5Z)-5-methyl-4-propan-2-ylhepta-1,5-diene
CID 59911407
(3S)-2,2-dimethylhex-5-ene-1,3-diol
CID 53235915
(2S,3R)-3-aminohex-5-en-2-ol
CID 130715143
(2S,3R)-3-propan-2-ylhex-5-en-2-ol
CID 59911359
ethane;3,3,4-trimethylhepta-1,6-diene
CID 142059658
azane;pent-4-en-2-ol
CID 22149561
methyl undec-10-enedithioate
CID 134988678
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate?
The IUPAC name of methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate (CID 11053518) is methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate.
What is the SMILES notation for methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate?
The canonical SMILES for methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate is C=CC[C@H](C(=S)SC)[C@@H](O)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate?
The InChIKey is SUMLXUFZLWZQBT-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20OS2/c1-6-7-8(10(13)14-5)9(12)11(2,3)4/h6,8-9,12H,1,7H2,2-5H3/t8-,9+/m0/s1.
What are the key properties of methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate?
methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate has a molecular weight of 232.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-1-hydroxy-2,2-dimethylpropyl]pent-4-enedithioate is sourced from PubChem (CID 11053518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).