5-(benzenesulfinyl)hepta-5,6-dien-1-ol

C13H16O2S — CID 101097126

IUPAC5-(benzenesulfinyl)hepta-5,6-dien-1-ol
SMILESC=C=C(CCCCO)S(=O)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-2-12(8-6-7-11-14)16(15)13-9-4-3-5-10-13/h3-5,9-10,14H,1,6-8,11H2
InChIKeyNKHYZKSEOTVCAE-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.63
Rot. Bonds6

About 5-(benzenesulfinyl)hepta-5,6-dien-1-ol

5-(benzenesulfinyl)hepta-5,6-dien-1-ol (PubChem CID 101097126) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-(benzenesulfinyl)hepta-5,6-dien-1-ol.

Molecular Properties

Compound Name5-(benzenesulfinyl)hepta-5,6-dien-1-ol
PubChem CID101097126
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name5-(benzenesulfinyl)hepta-5,6-dien-1-ol
SMILESC=C=C(CCCCO)S(=O)c1ccccc1
InChIInChI=1S/C13H16O2S/c1-2-12(8-6-7-11-14)16(15)13-9-4-3-5-10-13/h3-5,9-10,14H,1,6-8,11H2
InChIKeyNKHYZKSEOTVCAE-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.63
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

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CID 11482778
1-(benzenesulfinyl)ethenylsulfinylbenzene
CID 19348887
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CID 11012476
3-(benzenesulfinyl)hexa-4,5-dien-1-ol
CID 101143112
benzene;butane-1,4-diol
CID 141209769
benzenesulfinic acid;copper
CID 131882722
(Z)-5-fluoro-6-phenylhex-5-en-1-ol
CID 134863180
10-anilinodecan-1-ol
CID 10955954
N-[4-(2-hydroxyethyl)phenyl]benzenesulfinamide
CID 67712585
ethane;6-hydroxy-1-(4-phenylphenyl)hexan-1-one
CID 142964448
1-(benzenesulfinyl)-4-[4-[4-(benzenesulfinyl)phenyl]sulfinylphenyl]sulfinylbenzene
CID 102303456
3-[2-(5-hydroxypentyl)phenyl]propanoic acid
CID 19921971

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)hepta-5,6-dien-1-ol?
The IUPAC name of 5-(benzenesulfinyl)hepta-5,6-dien-1-ol (CID 101097126) is 5-(benzenesulfinyl)hepta-5,6-dien-1-ol.
What is the SMILES notation for 5-(benzenesulfinyl)hepta-5,6-dien-1-ol?
The canonical SMILES for 5-(benzenesulfinyl)hepta-5,6-dien-1-ol is C=C=C(CCCCO)S(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfinyl)hepta-5,6-dien-1-ol?
The InChIKey is NKHYZKSEOTVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-2-12(8-6-7-11-14)16(15)13-9-4-3-5-10-13/h3-5,9-10,14H,1,6-8,11H2.
What are the key properties of 5-(benzenesulfinyl)hepta-5,6-dien-1-ol?
5-(benzenesulfinyl)hepta-5,6-dien-1-ol has a molecular weight of 236.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinyl)hepta-5,6-dien-1-ol is sourced from PubChem (CID 101097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).