S-tert-butyl (3S)-3-hydroxynonanethioate

C13H26O2S — CID 10933801

IUPACS-tert-butyl (3S)-3-hydroxynonanethioate
SMILESCCCCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C13H26O2S/c1-5-6-7-8-9-11(14)10-12(15)16-13(2,3)4/h11,14H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyDRUIZHHAEVFAJX-NSHDSACASA-N
MW246.42 g/mol
LogP3.77
Rot. Bonds7

About S-tert-butyl (3S)-3-hydroxynonanethioate

S-tert-butyl (3S)-3-hydroxynonanethioate (PubChem CID 10933801) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is S-tert-butyl (3S)-3-hydroxynonanethioate.

Molecular Properties

Compound NameS-tert-butyl (3S)-3-hydroxynonanethioate
PubChem CID10933801
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC NameS-tert-butyl (3S)-3-hydroxynonanethioate
SMILESCCCCCC[C@H](O)CC(=O)SC(C)(C)C
InChIInChI=1S/C13H26O2S/c1-5-6-7-8-9-11(14)10-12(15)16-13(2,3)4/h11,14H,5-10H2,1-4H3/t11-/m0/s1
InChIKeyDRUIZHHAEVFAJX-NSHDSACASA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 12-hydroxydodecanethioate
CID 4110197
S-(tert-Butyl) 12-hydroxyoctadecanethioate
CID 545752
2,2-Difluoro-3-hydroxyoctanethioic acid S-tert-butyl ester
CID 10730630
S-butyl 2,2-difluoro-3-hydroxyoctanethioate
CID 88299753
S-tert-butyl (3S)-8-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoctanethioate
CID 10861389
propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11001213
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
S-(3-ethylpentan-3-yl) (3S)-3-cyclohexyl-3-hydroxypropanethioate
CID 13693013
S-ethyl (2S,3R)-3-hydroxy-2-methyldecanethioate
CID 14386130
S-ethyl (2R,3R)-3-hydroxy-2-methyldecanethioate
CID 14386131
S-methyl 2-hydroxyoctanethioate
CID 14398437
9-(1-Hydroxyethyl)thionan-2-one
CID 134855553

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (3S)-3-hydroxynonanethioate?
The IUPAC name of S-tert-butyl (3S)-3-hydroxynonanethioate (CID 10933801) is S-tert-butyl (3S)-3-hydroxynonanethioate.
What is the SMILES notation for S-tert-butyl (3S)-3-hydroxynonanethioate?
The canonical SMILES for S-tert-butyl (3S)-3-hydroxynonanethioate is CCCCCC[C@H](O)CC(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (3S)-3-hydroxynonanethioate?
The InChIKey is DRUIZHHAEVFAJX-NSHDSACASA-N. The full InChI is InChI=1S/C13H26O2S/c1-5-6-7-8-9-11(14)10-12(15)16-13(2,3)4/h11,14H,5-10H2,1-4H3/t11-/m0/s1.
What are the key properties of S-tert-butyl (3S)-3-hydroxynonanethioate?
S-tert-butyl (3S)-3-hydroxynonanethioate has a molecular weight of 246.42 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3S)-3-hydroxynonanethioate is sourced from PubChem (CID 10933801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).