3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol

C15H18OS — CID 123442025

IUPAC3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol
SMILESCOCC1=CC2CC=CC=C2C=C1C=CCS
InChIInChI=1S/C15H18OS/c1-16-11-15-10-13-6-3-2-5-12(13)9-14(15)7-4-8-17/h2-5,7,9-10,13,17H,6,8,11H2,1H3
InChIKeyWBRRYFCTHJLVMB-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.49
Rot. Bonds4

About 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol

3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol (PubChem CID 123442025) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol
PubChem CID123442025
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol
SMILESCOCC1=CC2CC=CC=C2C=C1C=CCS
InChIInChI=1S/C15H18OS/c1-16-11-15-10-13-6-3-2-5-12(13)9-14(15)7-4-8-17/h2-5,7,9-10,13,17H,6,8,11H2,1H3
InChIKeyWBRRYFCTHJLVMB-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

8,8a-dihydronaphthalene-2-thiol
CID 163854702
1,2,3,4,5,10a-hexahydroanthracene
CID 173432226
ethane;ethene;7-ethyl-1,8a-dihydronaphthalene
CID 142864033
(1E,3Z)-1-(methoxymethyl)cycloocta-1,3-diene
CID 66889881
6-methoxycyclohexa-1,3-dien-1-amine
CID 89029184
CID 70274883
CID 70274883
3-(3-ethenyl-1,2,8,8a-tetrahydronaphthalen-2-yl)-2-methylpropane-1-thiol
CID 88940334
2,2-dimethyl-4,4a,4b,5-tetrahydroindeno[2,1-d][1,3]dioxine
CID 66871548
1-ethyl-6-methylcyclohexa-1,3-diene
CID 91435039
2-[(1Z)-buta-1,3-dienyl]-4-ethyl-8,8a-dihydro-4H-thiochromene
CID 166865845
2-ethylcyclohexa-2,4-dien-1-amine
CID 123185856
2,6-bis(methoxymethyl)cyclohexa-1,3-diene
CID 126516910

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol?
The IUPAC name of 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol (CID 123442025) is 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol?
The canonical SMILES for 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol is COCC1=CC2CC=CC=C2C=C1C=CCS.
What is the InChIKey of 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol?
The InChIKey is WBRRYFCTHJLVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-16-11-15-10-13-6-3-2-5-12(13)9-14(15)7-4-8-17/h2-5,7,9-10,13,17H,6,8,11H2,1H3.
What are the key properties of 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol?
3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol has a molecular weight of 246.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)-4a,5-dihydronaphthalen-2-yl]prop-2-ene-1-thiol is sourced from PubChem (CID 123442025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).