methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate

C15H23NO3S — CID 11770962

IUPACmethyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate
SMILESCOC(=O)NCCCC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C15H23NO3S/c1-15(2,20-12-8-5-4-6-9-12)13(17)10-7-11-16-14(18)19-3/h4-6,8-9,13,17H,7,10-11H2,1-3H3,(H,16,18)
InChIKeySKVPFGFAOGDVGA-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.05
Rot. Bonds7

About methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate

methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate (PubChem CID 11770962) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate
PubChem CID11770962
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namemethyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate
SMILESCOC(=O)NCCCC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C15H23NO3S/c1-15(2,20-12-8-5-4-6-9-12)13(17)10-7-11-16-14(18)19-3/h4-6,8-9,13,17H,7,10-11H2,1-3H3,(H,16,18)
InChIKeySKVPFGFAOGDVGA-UHFFFAOYSA-N
XLogP3.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 58297917
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S,3S)-3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 164680842
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
ethane;methyl N-(3-hydroxypropyl)carbamate;toluene
CID 143296945
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11842914
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate?
The IUPAC name of methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate (CID 11770962) is methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate.
What is the SMILES notation for methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate?
The canonical SMILES for methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate is COC(=O)NCCCC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate?
The InChIKey is SKVPFGFAOGDVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,20-12-8-5-4-6-9-12)13(17)10-7-11-16-14(18)19-3/h4-6,8-9,13,17H,7,10-11H2,1-3H3,(H,16,18).
What are the key properties of methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate?
methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate has a molecular weight of 297.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate is sourced from PubChem (CID 11770962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).