O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate

C16H30O3S2 — CID 50993179

IUPACO-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate
SMILESCC[C@@H](C)[C@@H](OC(=S)SC)[C@@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C16H30O3S2/c1-8-10(2)13(18-15(20)21-7)12(4)14-11(3)9-17-16(5,6)19-14/h10-14H,8-9H2,1-7H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyGWKCVDSXOZSMDC-DHGKCCLASA-N
MW334.55 g/mol
LogP4.49
Rot. Bonds5

About O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate

O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate (PubChem CID 50993179) has the molecular formula C16H30O3S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate
PubChem CID50993179
Molecular FormulaC16H30O3S2
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC NameO-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate
SMILESCC[C@@H](C)[C@@H](OC(=S)SC)[C@@H](C)[C@@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C16H30O3S2/c1-8-10(2)13(18-15(20)21-7)12(4)14-11(3)9-17-16(5,6)19-14/h10-14H,8-9H2,1-7H3/t10-,11-,12-,13-,14-/m1/s1
InChIKeyGWKCVDSXOZSMDC-DHGKCCLASA-N
XLogP4.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

O-[(2R,3S,4S,6S)-4,6,8-trimethyl-2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-3-yl] methylsulfanylmethanethioate
CID 57326635
(2R,3S,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863684
(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
CID 13414271
(2R,3R,4R)-3-hydroxy-N,N,2-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanamide
CID 25140404
methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate
CID 100978294
(4S,5S)-2,2,5-trimethyl-4-[(2R,3S)-4-methyl-3-phenylmethoxypent-4-en-2-yl]-1,3-dioxane
CID 10448601
[(2R,3R)-3-[(2R,4R)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]oxiran-2-yl]methanol
CID 56946557
(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane
CID 134878956
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
CID 10620195
(2,6-dimethylphenyl) (2R,3R,4R)-3-hydroxy-2-methyl-4-[(4R,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanoate
CID 14313262
(2R,3S)-N,N-dimethyl-3-[(1R)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxirane-2-carboxamide
CID 23729632
(4S,5S)-2,2,4,5-tetramethyl-1,3-dioxane
CID 100965726

Frequently Asked Questions

What is the IUPAC name of O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate (CID 50993179) is O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate is CC[C@@H](C)[C@@H](OC(=S)SC)[C@@H](C)[C@@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate?
The InChIKey is GWKCVDSXOZSMDC-DHGKCCLASA-N. The full InChI is InChI=1S/C16H30O3S2/c1-8-10(2)13(18-15(20)21-7)12(4)14-11(3)9-17-16(5,6)19-14/h10-14H,8-9H2,1-7H3/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate?
O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate has a molecular weight of 334.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,3R,4R)-4-methyl-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]hexan-3-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 50993179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).