tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate

C14H28O4S2 — CID 134878913

IUPACtert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
SMILESCCSC(SCC)C(O)C[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O4S2/c1-6-19-13(20-7-2)11(16)8-10(15)9-12(17)18-14(3,4)5/h10-11,13,15-16H,6-9H2,1-5H3/t10-,11?/m0/s1
InChIKeyVTPMOETUOCLWDV-VUWPPUDQSA-N
MW324.51 g/mol
LogP2.66
Rot. Bonds9

About tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate

tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate (PubChem CID 134878913) has the molecular formula C14H28O4S2 and a molecular weight of 324.51 g/mol. Its IUPAC name is tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
PubChem CID134878913
Molecular FormulaC14H28O4S2
Molecular Weight324.51 g/mol
Exact Mass324.14
IUPAC Nametert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate
SMILESCCSC(SCC)C(O)C[C@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C14H28O4S2/c1-6-19-13(20-7-2)11(16)8-10(15)9-12(17)18-14(3,4)5/h10-11,13,15-16H,6-9H2,1-5H3/t10-,11?/m0/s1
InChIKeyVTPMOETUOCLWDV-VUWPPUDQSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate 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

tert-butyl (5R)-5-(1,3-dithian-2-yl)-5-hydroxypentanoate
CID 135070078
tert-butyl (5S)-5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135070552
Tert-butyl 5-acetyloxy-5-(1,3-dithian-2-yl)pentanoate
CID 135076391
methyl 2-[(2R,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11208988
methyl 2-[(2S,4S,6R)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 11738331
6-[Bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997102
(4S,6R)-6-[bis(ethylsulfanyl)methyl]-4-hydroxyoxan-2-one
CID 13997103
methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
CID 11380479
methyl 2-[(2S,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 102019348
methyl 2-[(2R,4R,6S)-6-(1,3-dithian-2-ylmethyl)-4-hydroxyoxan-2-yl]acetate
CID 102019349
ethyl (4R,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
CID 102304741
ethyl (4S,5R)-4-ethylsulfanylcarbonyl-5-hydroxyhexanoate
CID 102304743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate?
The IUPAC name of tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate (CID 134878913) is tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate?
The canonical SMILES for tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate is CCSC(SCC)C(O)C[C@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate?
The InChIKey is VTPMOETUOCLWDV-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H28O4S2/c1-6-19-13(20-7-2)11(16)8-10(15)9-12(17)18-14(3,4)5/h10-11,13,15-16H,6-9H2,1-5H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate?
tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate has a molecular weight of 324.51 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6,6-bis(ethylsulfanyl)-3,5-dihydroxyhexanoate is sourced from PubChem (CID 134878913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).