hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene

C15H28O2S — CID 142978551

IUPAChydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
SMILESC=S(=O)(O)CCCCC.CC(C)C1C=CC=CC1
InChIInChI=1S/C9H14.C6H14O2S/c1-8(2)9-6-4-3-5-7-9;1-3-4-5-6-9(2,7)8/h3-6,8-9H,7H2,1-2H3;2-6H2,1H3,(H,7,8)
InChIKeyRQOQXVUEZNCILX-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.14
Rot. Bonds5

About hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene

hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene (PubChem CID 142978551) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Namehydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
PubChem CID142978551
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC Namehydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene
SMILESC=S(=O)(O)CCCCC.CC(C)C1C=CC=CC1
InChIInChI=1S/C9H14.C6H14O2S/c1-8(2)9-6-4-3-5-7-9;1-3-4-5-6-9(2,7)8/h3-6,8-9H,7H2,1-2H3;2-6H2,1H3,(H,7,8)
InChIKeyRQOQXVUEZNCILX-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-propan-2-ylcyclohexa-1,3-diene
CID 134896176
5-(3-methylhexan-2-yl)cyclohexa-1,3-diene
CID 91301373
(3S)-3-cyclohexa-2,4-dien-1-ylbutan-2-one
CID 143361819
3-cyclohexa-2,4-dien-1-yl-3-(methylamino)propanoic acid
CID 145086383
(1S)-1-[(1R)-cyclohexa-2,4-dien-1-yl]hex-2-yn-1-ol
CID 11446645
methane;5-pent-3-en-2-ylcyclohexa-1,3-diene;propane
CID 144517685
(1S)-1-cyclohexa-2,4-dien-1-yl-2-(methylamino)ethanol
CID 89001496
decane-1-sulfonic acid
CID 157391186
heptane;propan-2-ol;sulfuric acid
CID 87329461
gold;pentane-1-sulfonic acid
CID 174800543
tert-butyl N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-N-methylsulfonylcarbamate
CID 163631186
5-(1-ethenoxypropan-2-yl)cyclohexa-1,3-diene
CID 163916851

Frequently Asked Questions

What is the IUPAC name of hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene (CID 142978551) is hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene is C=S(=O)(O)CCCCC.CC(C)C1C=CC=CC1.
What is the InChIKey of hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is RQOQXVUEZNCILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C6H14O2S/c1-8(2)9-6-4-3-5-7-9;1-3-4-5-6-9(2,7)8/h3-6,8-9H,7H2,1-2H3;2-6H2,1H3,(H,7,8).
What are the key properties of hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene?
hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 272.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methylidene-oxo-pentyl-λ6-sulfane;5-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 142978551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).