3-(methoxymethoxy)prop-1-ynylsulfanylbenzene

C11H12O2S — CID 14120918

IUPAC3-(methoxymethoxy)prop-1-ynylsulfanylbenzene
SMILESCOCOCC#CSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-12-10-13-8-5-9-14-11-6-3-2-4-7-11/h2-4,6-7H,8,10H2,1H3
InChIKeyREXHJNXUHNHLNW-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.36
Rot. Bonds4

About 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene

3-(methoxymethoxy)prop-1-ynylsulfanylbenzene (PubChem CID 14120918) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene.

Molecular Properties

Compound Name3-(methoxymethoxy)prop-1-ynylsulfanylbenzene
PubChem CID14120918
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3-(methoxymethoxy)prop-1-ynylsulfanylbenzene
SMILESCOCOCC#CSc1ccccc1
InChIInChI=1S/C11H12O2S/c1-12-10-13-8-5-9-14-11-6-3-2-4-7-11/h2-4,6-7H,8,10H2,1H3
InChIKeyREXHJNXUHNHLNW-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl phenylsulfanylformate
CID 314216
1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
methyl S-phenyl thiocarbonate
CID 10241190
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
Vxrawfhajvobkr-uhfffaoysa-
CID 15254405
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119
Ethyl 3-phenylsulfanylprop-2-ynoate
CID 12741378
O-ethyl phenylsulfanylmethanethioate
CID 14043862
Propan-2-yl phenylsulfanylformate
CID 101134387
1-[(2,2-Dimethoxyethyl)sulfanyl]-3-fluorobenzene
CID 18176371
(2,2-Dimethoxyethyl)(4-fluorophenyl)sulfane
CID 19800081

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene?
The IUPAC name of 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene (CID 14120918) is 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene.
What is the SMILES notation for 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene?
The canonical SMILES for 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene is COCOCC#CSc1ccccc1.
What is the InChIKey of 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene?
The InChIKey is REXHJNXUHNHLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-12-10-13-8-5-9-14-11-6-3-2-4-7-11/h2-4,6-7H,8,10H2,1H3.
What are the key properties of 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene?
3-(methoxymethoxy)prop-1-ynylsulfanylbenzene has a molecular weight of 208.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethoxy)prop-1-ynylsulfanylbenzene is sourced from PubChem (CID 14120918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).