[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid

C9H17NO4S — CID 69004602

IUPAC[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid
SMILESCSC[C@H]1OC(C)(C)O[C@@H]1CNC(=O)O
InChIInChI=1S/C9H17NO4S/c1-9(2)13-6(4-10-8(11)12)7(14-9)5-15-3/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-/m1/s1
InChIKeyKAIYVJYHUHURQP-RNFRBKRXSA-N
MW235.30 g/mol
LogP1.14
Rot. Bonds4

About [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid

[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid (PubChem CID 69004602) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid
PubChem CID69004602
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid
SMILESCSC[C@H]1OC(C)(C)O[C@@H]1CNC(=O)O
InChIInChI=1S/C9H17NO4S/c1-9(2)13-6(4-10-8(11)12)7(14-9)5-15-3/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-/m1/s1
InChIKeyKAIYVJYHUHURQP-RNFRBKRXSA-N
XLogP1.14
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid?
The IUPAC name of [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid (CID 69004602) is [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid.
What is the SMILES notation for [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid?
The canonical SMILES for [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid is CSC[C@H]1OC(C)(C)O[C@@H]1CNC(=O)O.
What is the InChIKey of [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid?
The InChIKey is KAIYVJYHUHURQP-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-9(2)13-6(4-10-8(11)12)7(14-9)5-15-3/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7-/m1/s1.
What are the key properties of [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid?
[(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid has a molecular weight of 235.30 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,2-dimethyl-5-(methylsulfanylmethyl)-1,3-dioxolan-4-yl]methylcarbamic acid is sourced from PubChem (CID 69004602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).