2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid

C16H20N4O4S — CID 70557364

IUPAC2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CSc2nnnn2-c2ccccc2)C[C@@H](CC(=O)O)O1
InChIInChI=1S/C16H20N4O4S/c1-16(2)23-12(9-14(21)22)8-13(24-16)10-25-15-17-18-19-20(15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyMGFNAVNBDKUCGZ-STQMWFEESA-N
MW364.43 g/mol
LogP2.14
Rot. Bonds6

About 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid

2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid (PubChem CID 70557364) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
PubChem CID70557364
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](CSc2nnnn2-c2ccccc2)C[C@@H](CC(=O)O)O1
InChIInChI=1S/C16H20N4O4S/c1-16(2)23-12(9-14(21)22)8-13(24-16)10-25-15-17-18-19-20(15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,21,22)/t12-,13-/m0/s1
InChIKeyMGFNAVNBDKUCGZ-STQMWFEESA-N
XLogP2.14
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetic acid
CID 70566042
tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(trifluoromethylsulfonyloxymethyl)-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 91469068
tert-butyl 2-[(4R,6S)-6-[[1-[4-[5-[[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methylsulfanyl]-2H-tetrazol-1-ium-1-yl]phenyl]tetrazol-5-yl]sulfanylmethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 170518919
1-(1-adamantyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2974219
2-[(4R,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfonylmethyl]-1,3-dioxan-4-yl]-N-methoxy-N-methylacetamide
CID 56602336
5-[[(2R)-oxan-2-yl]methylsulfanyl]-1-phenyltetrazole
CID 8003667
5-(1,3-dioxan-4-ylmethylsulfanyl)-1-phenyltetrazole
CID 75412675
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621300
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6702614

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid (CID 70557364) is 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](CSc2nnnn2-c2ccccc2)C[C@@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid?
The InChIKey is MGFNAVNBDKUCGZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-16(2)23-12(9-14(21)22)8-13(24-16)10-25-15-17-18-19-20(15)11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3,(H,21,22)/t12-,13-/m0/s1.
What are the key properties of 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid?
2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid has a molecular weight of 364.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,6S)-2,2-dimethyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 70557364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).