1-(methylsulfinylmethyl)cycloheptene

C9H16OS — CID 16743007

IUPAC1-(methylsulfinylmethyl)cycloheptene
SMILESCS(=O)CC1=CCCCCC1
InChIInChI=1S/C9H16OS/c1-11(10)8-9-6-4-2-3-5-7-9/h6H,2-5,7-8H2,1H3
InChIKeyMNJZBTYBXMFLMV-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.26
Rot. Bonds2

About 1-(methylsulfinylmethyl)cycloheptene

1-(methylsulfinylmethyl)cycloheptene (PubChem CID 16743007) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 1-(methylsulfinylmethyl)cycloheptene.

Molecular Properties

Compound Name1-(methylsulfinylmethyl)cycloheptene
PubChem CID16743007
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name1-(methylsulfinylmethyl)cycloheptene
SMILESCS(=O)CC1=CCCCCC1
InChIInChI=1S/C9H16OS/c1-11(10)8-9-6-4-2-3-5-7-9/h6H,2-5,7-8H2,1H3
InChIKeyMNJZBTYBXMFLMV-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclododecen-1-ylmethanamine
CID 70571219
cyclododecen-1-ylmethanol
CID 70464862
(1E)-1-(methylsulfanylmethyl)cyclooctene
CID 87205341
1-(methoxymethyl)cycloheptene
CID 66889077
1-methylsulfinylcyclohexene
CID 67230416
1-(cycloocten-1-yl)-3-methylbutan-2-one
CID 147027331
1-butylcyclononene
CID 56981158
2-(Cyclohex-1-en-1-yl)ethyl
CID 57423167
N-(cyclohepten-1-ylmethyl)propan-2-amine
CID 106653004
1-pentylcyclododecene
CID 150654776
cyclohexen-1-ylmethyl(trimethyl)silane
CID 10964921
1-hexylcycloheptene
CID 15587826

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfinylmethyl)cycloheptene?
The IUPAC name of 1-(methylsulfinylmethyl)cycloheptene (CID 16743007) is 1-(methylsulfinylmethyl)cycloheptene.
What is the SMILES notation for 1-(methylsulfinylmethyl)cycloheptene?
The canonical SMILES for 1-(methylsulfinylmethyl)cycloheptene is CS(=O)CC1=CCCCCC1.
What is the InChIKey of 1-(methylsulfinylmethyl)cycloheptene?
The InChIKey is MNJZBTYBXMFLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-11(10)8-9-6-4-2-3-5-7-9/h6H,2-5,7-8H2,1H3.
What are the key properties of 1-(methylsulfinylmethyl)cycloheptene?
1-(methylsulfinylmethyl)cycloheptene has a molecular weight of 172.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfinylmethyl)cycloheptene is sourced from PubChem (CID 16743007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).