methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane

C12H25NO3S — CID 158339082

IUPACmethyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)C(C)(C)C.S
InChIInChI=1S/C12H23NO3.H2S/c1-8(2)7-9(13-11(15)16-6)10(14)12(3,4)5;/h8-9H,7H2,1-6H3,(H,13,15);1H2/t9-;/m0./s1
InChIKeyGQYCLCPHEQTPBQ-FVGYRXGTSA-N
MW263.40 g/mol
LogP2.49
Rot. Bonds4

About methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane

methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane (PubChem CID 158339082) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane.

Molecular Properties

Compound Namemethyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
PubChem CID158339082
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Namemethyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)C(C)(C)C.S
InChIInChI=1S/C12H23NO3.H2S/c1-8(2)7-9(13-11(15)16-6)10(14)12(3,4)5;/h8-9H,7H2,1-6H3,(H,13,15);1H2/t9-;/m0./s1
InChIKeyGQYCLCPHEQTPBQ-FVGYRXGTSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(4R)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate
CID 59450088
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
2-hydroxy-N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]acetamide
CID 162785228
methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700674
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232
tert-butyl N-[(2R,4S)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]carbamate
CID 86715361
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
methyl N-[(3S)-1-(diethylamino)-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59476404
methyl N-(4-methylpentan-2-yl)carbamate
CID 88914319

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane?
The IUPAC name of methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane (CID 158339082) is methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane.
What is the SMILES notation for methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane?
The canonical SMILES for methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane is COC(=O)N[C@@H](CC(C)C)C(=O)C(C)(C)C.S.
What is the InChIKey of methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane?
The InChIKey is GQYCLCPHEQTPBQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H23NO3.H2S/c1-8(2)7-9(13-11(15)16-6)10(14)12(3,4)5;/h8-9H,7H2,1-6H3,(H,13,15);1H2/t9-;/m0./s1.
What are the key properties of methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane?
methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane has a molecular weight of 263.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-2,2,6-trimethyl-3-oxoheptan-4-yl]carbamate;sulfane is sourced from PubChem (CID 158339082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).