methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

C12H17NO3S — CID 159102595

IUPACmethyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C)NC2.S
InChIInChI=1S/C12H15NO3.H2S/c1-8-7-16-11-5-9(12(14)15-2)3-4-10(11)6-13-8;/h3-5,8,13H,6-7H2,1-2H3;1H2/t8-;/m0./s1
InChIKeyKDLWXJLZXCXQDU-QRPNPIFTSA-N
MW255.34 g/mol
LogP1.46
Rot. Bonds1

About methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 159102595) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
PubChem CID159102595
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC(=O)c1ccc2c(c1)OC[C@H](C)NC2.S
InChIInChI=1S/C12H15NO3.H2S/c1-8-7-16-11-5-9(12(14)15-2)3-4-10(11)6-13-8;/h3-5,8,13H,6-7H2,1-2H3;1H2/t8-;/m0./s1
InChIKeyKDLWXJLZXCXQDU-QRPNPIFTSA-N
XLogP1.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138578101
methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 139393089
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 141413895
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159055615
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The IUPAC name of methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (CID 159102595) is methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.
What is the SMILES notation for methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The canonical SMILES for methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is COC(=O)c1ccc2c(c1)OC[C@H](C)NC2.S.
What is the InChIKey of methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The InChIKey is KDLWXJLZXCXQDU-QRPNPIFTSA-N. The full InChI is InChI=1S/C12H15NO3.H2S/c1-8-7-16-11-5-9(12(14)15-2)3-4-10(11)6-13-8;/h3-5,8,13H,6-7H2,1-2H3;1H2/t8-;/m0./s1.
What are the key properties of methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 255.34 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 159102595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).