carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane

C15H31NO6S — CID 144687491

IUPACcarbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane
SMILESC1CCSCC1.CCCC(=O)OCC(C)(CO)CO.NC(=O)O
InChIInChI=1S/C9H18O4.C5H10S.CH3NO2/c1-3-4-8(12)13-7-9(2,5-10)6-11;1-2-4-6-5-3-1;2-1(3)4/h10-11H,3-7H2,1-2H3;1-5H2;2H2,(H,3,4)
InChIKeyDNFJECMCIZKFPG-UHFFFAOYSA-N
MW353.48 g/mol
LogP1.85
Rot. Bonds6

About carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane

carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane (PubChem CID 144687491) has the molecular formula C15H31NO6S and a molecular weight of 353.48 g/mol. Its IUPAC name is carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane.

Molecular Properties

Compound Namecarbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane
PubChem CID144687491
Molecular FormulaC15H31NO6S
Molecular Weight353.48 g/mol
Exact Mass353.19
IUPAC Namecarbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane
SMILESC1CCSCC1.CCCC(=O)OCC(C)(CO)CO.NC(=O)O
InChIInChI=1S/C9H18O4.C5H10S.CH3NO2/c1-3-4-8(12)13-7-9(2,5-10)6-11;1-2-4-6-5-3-1;2-1(3)4/h10-11H,3-7H2,1-2H3;1-5H2;2H2,(H,3,4)
InChIKeyDNFJECMCIZKFPG-UHFFFAOYSA-N
XLogP1.85
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane?
The IUPAC name of carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane (CID 144687491) is carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane.
What is the SMILES notation for carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane?
The canonical SMILES for carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane is C1CCSCC1.CCCC(=O)OCC(C)(CO)CO.NC(=O)O.
What is the InChIKey of carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane?
The InChIKey is DNFJECMCIZKFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4.C5H10S.CH3NO2/c1-3-4-8(12)13-7-9(2,5-10)6-11;1-2-4-6-5-3-1;2-1(3)4/h10-11H,3-7H2,1-2H3;1-5H2;2H2,(H,3,4).
What are the key properties of carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane?
carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane has a molecular weight of 353.48 g/mol, XLogP of 1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] butanoate;thiane is sourced from PubChem (CID 144687491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).