benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione

C22H34O4S4 — CID 177172456

IUPACbenzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione
SMILESCC(C)O[C@H](C)C(=O)C[C@H](C)C(=O)C(C)S.OCCSC(=S)SCc1ccccc1
InChIInChI=1S/C12H22O3S.C10H12OS3/c1-7(2)15-9(4)11(13)6-8(3)12(14)10(5)16;11-6-7-13-10(12)14-8-9-4-2-1-3-5-9/h7-10,16H,6H2,1-5H3;1-5,11H,6-8H2/t8-,9+,10?;/m0./s1
InChIKeyDNBLZNRUVDFWBD-BXEJEDLJSA-N
MW490.78 g/mol
LogP5.21
Rot. Bonds11

About benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione

benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione (PubChem CID 177172456) has the molecular formula C22H34O4S4 and a molecular weight of 490.78 g/mol. Its IUPAC name is benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione.

Molecular Properties

Compound Namebenzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione
PubChem CID177172456
Molecular FormulaC22H34O4S4
Molecular Weight490.78 g/mol
Exact Mass490.13
IUPAC Namebenzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione
SMILESCC(C)O[C@H](C)C(=O)C[C@H](C)C(=O)C(C)S.OCCSC(=S)SCc1ccccc1
InChIInChI=1S/C12H22O3S.C10H12OS3/c1-7(2)15-9(4)11(13)6-8(3)12(14)10(5)16;11-6-7-13-10(12)14-8-9-4-2-1-3-5-9/h7-10,16H,6H2,1-5H3;1-5,11H,6-8H2/t8-,9+,10?;/m0./s1
InChIKeyDNBLZNRUVDFWBD-BXEJEDLJSA-N
XLogP5.21
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-benzylsulfanylcarbothioylsulfanylbutan-2-one
CID 102293756
benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358
4,4-dimethyl-1-morpholin-4-yl-5-phenyl-2-propan-2-ylpentan-1-one;2-hydroxyethylsulfanylmethanedithioic acid;[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-propan-2-yloxypropanoate
CID 177172452
benzylsulfanylmethanedithioic acid;propanoic acid
CID 159530918
O-(4-methylpentan-2-yl) benzylsulfanylmethanethioate
CID 130316568
2-(11-benzylsulfanylcarbothioylsulfanylundecanoyloxy)ethyl-trimethylazanium iodide
CID 24740923
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
bis(2-hydroxyethylsulfanyl)methanethione
CID 19835604
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
benzylsulfanyl-(4-methylphenyl)sulfanylmethanethione
CID 11289291
methyl (Z)-3-benzylsulfanyl-3-(2-methylphenyl)prop-2-enoate
CID 15078760

Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione?
The IUPAC name of benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione (CID 177172456) is benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione.
What is the SMILES notation for benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione?
The canonical SMILES for benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione is CC(C)O[C@H](C)C(=O)C[C@H](C)C(=O)C(C)S.OCCSC(=S)SCc1ccccc1.
What is the InChIKey of benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione?
The InChIKey is DNBLZNRUVDFWBD-BXEJEDLJSA-N. The full InChI is InChI=1S/C12H22O3S.C10H12OS3/c1-7(2)15-9(4)11(13)6-8(3)12(14)10(5)16;11-6-7-13-10(12)14-8-9-4-2-1-3-5-9/h7-10,16H,6H2,1-5H3;1-5,11H,6-8H2/t8-,9+,10?;/m0./s1.
What are the key properties of benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione?
benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione has a molecular weight of 490.78 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl(2-hydroxyethylsulfanyl)methanethione;(4S,7R)-4-methyl-7-propan-2-yloxy-2-sulfanyloctane-3,6-dione is sourced from PubChem (CID 177172456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).