3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol

C12H22OS — CID 107383662

IUPAC3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol
SMILESCCSCCCC1=CC(O)CCCC1
InChIInChI=1S/C12H22OS/c1-2-14-9-5-7-11-6-3-4-8-12(13)10-11/h10,12-13H,2-9H2,1H3
InChIKeyCLVFQBRLNLONOK-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.38
Rot. Bonds5

About 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol

3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol (PubChem CID 107383662) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol
PubChem CID107383662
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol
SMILESCCSCCCC1=CC(O)CCCC1
InChIInChI=1S/C12H22OS/c1-2-14-9-5-7-11-6-3-4-8-12(13)10-11/h10,12-13H,2-9H2,1H3
InChIKeyCLVFQBRLNLONOK-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-3-propylcyclohex-2-en-1-ol
CID 101101480
3-chloro-1-(2-ethylsulfanylethyl)cycloheptene
CID 107383885
3-(3-ethylsulfonylpropyl)cyclohex-2-en-1-ol
CID 65177264
3-butylcyclopent-2-en-1-ol
CID 65174589
(1R)-3-ethylcyclohex-2-en-1-ol
CID 11252010
3-hept-6-enylcyclohex-2-en-1-ol
CID 107010524
3-(2-methylpentyl)cyclohept-2-en-1-ol
CID 107383651
3-chloro-1-octylcycloheptene
CID 107383725
3-[(1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
CID 107383499
3-hept-6-enylcyclopent-2-en-1-ol
CID 107010526
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclohept-2-en-1-ol
CID 107383447
ethyl-[4-(3-hydroxycyclopenten-1-yl)butyl]phosphinic acid
CID 91265126

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol?
The IUPAC name of 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol (CID 107383662) is 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol.
What is the SMILES notation for 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol?
The canonical SMILES for 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol is CCSCCCC1=CC(O)CCCC1.
What is the InChIKey of 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol?
The InChIKey is CLVFQBRLNLONOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-14-9-5-7-11-6-3-4-8-12(13)10-11/h10,12-13H,2-9H2,1H3.
What are the key properties of 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol?
3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol has a molecular weight of 214.37 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropyl)cyclohept-2-en-1-ol is sourced from PubChem (CID 107383662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).