(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol

C14H28O4S — CID 54110773

IUPAC(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28O4S/c1-10(2)7-5-3-4-6-8-19-14-13(17)12(16)11(15)9-18-14/h10-17H,3-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyNGYBXWIKLCNWSN-RQJABVFESA-N
MW292.44 g/mol
LogP1.77
Rot. Bonds8

About (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol (PubChem CID 54110773) has the molecular formula C14H28O4S and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol
PubChem CID54110773
Molecular FormulaC14H28O4S
Molecular Weight292.44 g/mol
Exact Mass292.17
IUPAC Name(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol
SMILESCC(C)CCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28O4S/c1-10(2)7-5-3-4-6-8-19-14-13(17)12(16)11(15)9-18-14/h10-17H,3-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
InChIKeyNGYBXWIKLCNWSN-RQJABVFESA-N
XLogP1.77
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol 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

Octyl beta-D-thioglucopyranoside
CID 656909
Octyl 1-thiohexopyranoside
CID 363418
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375
Octylthiogalactoside
CID 24802438
Octyl-beta-D-thiogalactoside
CID 132776480
n-heptyl 1-thio-beta-D-xylopyranoside
CID 13325399
Octylthioglucoside
CID 3035440
(2R,3S,4S,5S,6R)-5-fluoro-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4-diol
CID 21635346
(2R,3S,4R,5S,6S)-2-(Ethylthio)-6-methyltetrahydro-2H-pyran-3,4,5-triol
CID 10910755
Octyl thioglucopyranoside
CID 22840433
(3R,4S,5R,6R)-2-ethylsulfanyl-6-methyloxane-3,4,5-triol
CID 53796978

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol (CID 54110773) is (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol is CC(C)CCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol?
The InChIKey is NGYBXWIKLCNWSN-RQJABVFESA-N. The full InChI is InChI=1S/C14H28O4S/c1-10(2)7-5-3-4-6-8-19-14-13(17)12(16)11(15)9-18-14/h10-17H,3-9H2,1-2H3/t11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol has a molecular weight of 292.44 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(7-methyloctylsulfanyl)oxane-3,4,5-triol is sourced from PubChem (CID 54110773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).