(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol

C12H26O7S2 — CID 121012727

IUPAC(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H26O7S2/c1-3-20-12(21-4-2)11(19)10(18)9(17)8(16)7(15)6(14)5-13/h6-19H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11+/m1/s1
InChIKeyZSEWRIVLPSASIS-HVXHNJHYSA-N
MW346.47 g/mol
LogP-2.02
Rot. Bonds11

About (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol

(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol (PubChem CID 121012727) has the molecular formula C12H26O7S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol
PubChem CID121012727
Molecular FormulaC12H26O7S2
Molecular Weight346.47 g/mol
Exact Mass346.11
IUPAC Name(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol
SMILESCCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H26O7S2/c1-3-20-12(21-4-2)11(19)10(18)9(17)8(16)7(15)6(14)5-13/h6-19H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11+/m1/s1
InChIKeyZSEWRIVLPSASIS-HVXHNJHYSA-N
XLogP-2.02
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol with MolForge

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Related Compounds

(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 160702351
(2S,3R,4R)-1,1-bis(ethylsulfanyl)hexane-2,3,4-triol
CID 118442091
(2R,3S,4S,5R)-6,6-bis(methylsulfanyl)hexane-1,2,3,4,5-pentol
CID 131852512
(2R,3R,4S,5R)-6-ethoxy-6-ethylsulfanylhexane-1,2,3,4,5-pentol
CID 154036897
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
hexane;hexane-1,2,3,4,5,6-hexol
CID 88787528
heptane-1,2,3,4,5,6,7-heptol;hydroiodide
CID 126649290
heptane-1,2,3,4,5,6,7-heptol;hydrochloride
CID 126649386
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol?
The IUPAC name of (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol (CID 121012727) is (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol.
What is the SMILES notation for (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol?
The canonical SMILES for (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol is CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol?
The InChIKey is ZSEWRIVLPSASIS-HVXHNJHYSA-N. The full InChI is InChI=1S/C12H26O7S2/c1-3-20-12(21-4-2)11(19)10(18)9(17)8(16)7(15)6(14)5-13/h6-19H,3-5H2,1-2H3/t6-,7+,8+,9-,10-,11+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol?
(2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol has a molecular weight of 346.47 g/mol, XLogP of -2.02, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R,7S)-8,8-bis(ethylsulfanyl)octane-1,2,3,4,5,6,7-heptol is sourced from PubChem (CID 121012727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).