6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane

C17H28O3S — CID 161096653

IUPAC6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
SMILESCC[C@@H](C)Cc1cccc(OCCCCCC(=O)O)c1.S
InChIInChI=1S/C17H26O3.H2S/c1-3-14(2)12-15-8-7-9-16(13-15)20-11-6-4-5-10-17(18)19;/h7-9,13-14H,3-6,10-12H2,1-2H3,(H,18,19);1H2/t14-;/m1./s1
InChIKeyUHWQAKLXSDYSIL-PFEQFJNWSA-N
MW312.48 g/mol
LogP4.41
Rot. Bonds10

About 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane

6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane (PubChem CID 161096653) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane.

Molecular Properties

Compound Name6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
PubChem CID161096653
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
SMILESCC[C@@H](C)Cc1cccc(OCCCCCC(=O)O)c1.S
InChIInChI=1S/C17H26O3.H2S/c1-3-14(2)12-15-8-7-9-16(13-15)20-11-6-4-5-10-17(18)19;/h7-9,13-14H,3-6,10-12H2,1-2H3,(H,18,19);1H2/t14-;/m1./s1
InChIKeyUHWQAKLXSDYSIL-PFEQFJNWSA-N
XLogP4.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
6-[3-(2-phenylethoxy)phenyl]hexanoic acid
CID 139921744
N-methyl-2-[3-(2-methylbutyl)phenoxy]acetamide
CID 138724732
5-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]pentanoic acid
CID 164592889
2-(3-octoxyphenyl)acetic acid
CID 11975056
9-phenoxynonanoic acid
CID 15887638
methyl 10-[3-[(2S)-2-[methyl-[(1S)-1-phenylethyl]amino]propyl]phenoxy]decanoate
CID 44550617
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-[6-[3-(8-oxo-7-propanoyldecoxy)phenyl]hexyl]heptane-3,5-dione
CID 3007329
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane?
The IUPAC name of 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane (CID 161096653) is 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane.
What is the SMILES notation for 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane?
The canonical SMILES for 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane is CC[C@@H](C)Cc1cccc(OCCCCCC(=O)O)c1.S.
What is the InChIKey of 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane?
The InChIKey is UHWQAKLXSDYSIL-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H26O3.H2S/c1-3-14(2)12-15-8-7-9-16(13-15)20-11-6-4-5-10-17(18)19;/h7-9,13-14H,3-6,10-12H2,1-2H3,(H,18,19);1H2/t14-;/m1./s1.
What are the key properties of 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane?
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane has a molecular weight of 312.48 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane is sourced from PubChem (CID 161096653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).