(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane

C12H19NO2S — CID 158856728

IUPAC(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane
SMILESCOC[C@@H]1CN(C)c2ccc(C)cc2O1.S
InChIInChI=1S/C12H17NO2.H2S/c1-9-4-5-11-12(6-9)15-10(8-14-3)7-13(11)2;/h4-6,10H,7-8H2,1-3H3;1H2/t10-;/m0./s1
InChIKeyJADMCIHQWSKWIU-PPHPATTJSA-N
MW241.36 g/mol
LogP1.95
Rot. Bonds2

About (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane

(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane (PubChem CID 158856728) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane
PubChem CID158856728
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane
SMILESCOC[C@@H]1CN(C)c2ccc(C)cc2O1.S
InChIInChI=1S/C12H17NO2.H2S/c1-9-4-5-11-12(6-9)15-10(8-14-3)7-13(11)2;/h4-6,10H,7-8H2,1-3H3;1H2/t10-;/m0./s1
InChIKeyJADMCIHQWSKWIU-PPHPATTJSA-N
XLogP1.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine
CID 58740905
(2R)-7-chloro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58628151
(2R)-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 58740927
(2R)-6-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;methane
CID 158115173
methane;(2R)-2-(methoxymethyl)-4,8-dimethyl-2,3-dihydro-1,4-benzoxazine
CID 157326649
(2S)-8-fluoro-2-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine;sulfane
CID 159298384
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
CID 139709216
4-methyl-2-[(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-ol
CID 82229536
2-[1-[4-[[(2S)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10116922
5-[[4-[(4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 139709212
O-[(6-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]hydroxylamine
CID 117202822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane?
The IUPAC name of (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane (CID 158856728) is (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane.
What is the SMILES notation for (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane?
The canonical SMILES for (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane is COC[C@@H]1CN(C)c2ccc(C)cc2O1.S.
What is the InChIKey of (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane?
The InChIKey is JADMCIHQWSKWIU-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17NO2.H2S/c1-9-4-5-11-12(6-9)15-10(8-14-3)7-13(11)2;/h4-6,10H,7-8H2,1-3H3;1H2/t10-;/m0./s1.
What are the key properties of (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane?
(2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane has a molecular weight of 241.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazine;sulfane is sourced from PubChem (CID 158856728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).