(2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol

C12H24O4S — CID 13325399

IUPAC(2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H24O4S/c1-2-3-4-5-6-7-17-12-11(15)10(14)9(13)8-16-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyUKSJBUAFGVXSRK-KXNHARMFSA-N
MW264.39 g/mol
LogP1.13
Rot. Bonds7

About (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol

(2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol (PubChem CID 13325399) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol
PubChem CID13325399
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name(2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol
SMILESCCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H24O4S/c1-2-3-4-5-6-7-17-12-11(15)10(14)9(13)8-16-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1
InChIKeyUKSJBUAFGVXSRK-KXNHARMFSA-N
XLogP1.13
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Octyl beta-D-thioglucopyranoside
CID 656909
Ethyl 1-thio-D-galactopyranoside
CID 10466198
Octyl 1-thiohexopyranoside
CID 363418
Methyl 1-thio-beta-D-galactopyranoside
CID 10036019
n-Heptyl beta-D-thioglucoside
CID 656917
isopropyl-beta-D-thioglucopyranoside
CID 2802070
(2R,3S,4S)-1-[(2S,3S)-3-ethoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54580834
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-pentoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052422
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol (CID 13325399) is (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol is CCCCCCCS[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol?
The InChIKey is UKSJBUAFGVXSRK-KXNHARMFSA-N. The full InChI is InChI=1S/C12H24O4S/c1-2-3-4-5-6-7-17-12-11(15)10(14)9(13)8-16-12/h9-15H,2-8H2,1H3/t9-,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol?
(2S,3R,4S,5R)-2-heptylsulfanyloxane-3,4,5-triol has a molecular weight of 264.39 g/mol, XLogP of 1.13, 7 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-heptylsulfanyloxane-3,4,5-triol is sourced from PubChem (CID 13325399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).