9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione

C20H34O3S — CID 57026098

IUPAC9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione
SMILESCC(C)=CCC(=S)C(C)CCC[C@]1(C)OCC(=CCO)CC[C@H]1O
InChIInChI=1S/C20H34O3S/c1-15(2)7-9-18(24)16(3)6-5-12-20(4)19(22)10-8-17(11-13-21)14-23-20/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3/t16?,19-,20+/m1/s1
InChIKeyNHWPNVXMTUGRAW-OHAXFNJZSA-N
MW354.56 g/mol
LogP4.37
Rot. Bonds8

About 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione

9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione (PubChem CID 57026098) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione.

Molecular Properties

Compound Name9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione
PubChem CID57026098
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione
SMILESCC(C)=CCC(=S)C(C)CCC[C@]1(C)OCC(=CCO)CC[C@H]1O
InChIInChI=1S/C20H34O3S/c1-15(2)7-9-18(24)16(3)6-5-12-20(4)19(22)10-8-17(11-13-21)14-23-20/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3/t16?,19-,20+/m1/s1
InChIKeyNHWPNVXMTUGRAW-OHAXFNJZSA-N
XLogP4.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione?
The IUPAC name of 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione (CID 57026098) is 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione.
What is the SMILES notation for 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione?
The canonical SMILES for 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione is CC(C)=CCC(=S)C(C)CCC[C@]1(C)OCC(=CCO)CC[C@H]1O.
What is the InChIKey of 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione?
The InChIKey is NHWPNVXMTUGRAW-OHAXFNJZSA-N. The full InChI is InChI=1S/C20H34O3S/c1-15(2)7-9-18(24)16(3)6-5-12-20(4)19(22)10-8-17(11-13-21)14-23-20/h7,11,16,19,21-22H,5-6,8-10,12-14H2,1-4H3/t16?,19-,20+/m1/s1.
What are the key properties of 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione?
9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione has a molecular weight of 354.56 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S,3R)-3-hydroxy-6-(2-hydroxyethylidene)-2-methyloxepan-2-yl]-2,6-dimethylnon-2-ene-5-thione is sourced from PubChem (CID 57026098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).