carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate

C12H26N2O5S — CID 21149682

IUPACcarbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate
SMILESCCCC(C)(CO)COC(=O)NSC(C)C.NC(=O)O
InChIInChI=1S/C11H23NO3S.CH3NO2/c1-5-6-11(4,7-13)8-15-10(14)12-16-9(2)3;2-1(3)4/h9,13H,5-8H2,1-4H3,(H,12,14);2H2,(H,3,4)
InChIKeyJHWBSRXGDHGTTJ-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.19
Rot. Bonds7

About carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate

carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate (PubChem CID 21149682) has the molecular formula C12H26N2O5S and a molecular weight of 310.42 g/mol. Its IUPAC name is carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate.

Molecular Properties

Compound Namecarbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate
PubChem CID21149682
Molecular FormulaC12H26N2O5S
Molecular Weight310.42 g/mol
Exact Mass310.16
IUPAC Namecarbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate
SMILESCCCC(C)(CO)COC(=O)NSC(C)C.NC(=O)O
InChIInChI=1S/C11H23NO3S.CH3NO2/c1-5-6-11(4,7-13)8-15-10(14)12-16-9(2)3;2-1(3)4/h9,13H,5-8H2,1-4H3,(H,12,14);2H2,(H,3,4)
InChIKeyJHWBSRXGDHGTTJ-UHFFFAOYSA-N
XLogP2.19
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] N-propan-2-ylcarbamate
CID 134348106
[2-(hydroxymethyl)-2-methylpentyl] N-prop-2-enylcarbamate
CID 91621260
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 4064
[2-[carbamoyloxy(dideuterio)methyl]-2-methylpentyl] N-propan-2-ylcarbamate
CID 45110489
acetic acid;[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
CID 18352582
[2-[carbamoyloxy(dideuterio)methyl]-2-methylpentyl] N-(2-deuteriopropan-2-yl)carbamate
CID 45110488
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl] N-butylcarbamate
CID 21128467
(2-methyl-2-propylpentyl) acetate
CID 89417633
3-hydroxy-4-[2-(hydroxymethyl)-2-methylpentoxy]-4-sulfanylidenebutanethioic S-acid
CID 22162003
[2-(hydroxymethyl)-2-methylpent-4-enyl] N-propan-2-ylcarbamate
CID 131667708
[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
[2-[carbamoyloxy(dideuterio)methyl]-2-(trideuteriomethyl)pentyl] N-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)carbamate
CID 45110118

Frequently Asked Questions

What is the IUPAC name of carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate?
The IUPAC name of carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate (CID 21149682) is carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate.
What is the SMILES notation for carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate?
The canonical SMILES for carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate is CCCC(C)(CO)COC(=O)NSC(C)C.NC(=O)O.
What is the InChIKey of carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate?
The InChIKey is JHWBSRXGDHGTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S.CH3NO2/c1-5-6-11(4,7-13)8-15-10(14)12-16-9(2)3;2-1(3)4/h9,13H,5-8H2,1-4H3,(H,12,14);2H2,(H,3,4).
What are the key properties of carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate?
carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate has a molecular weight of 310.42 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;[2-(hydroxymethyl)-2-methylpentyl] N-propan-2-ylsulfanylcarbamate is sourced from PubChem (CID 21149682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).