(1-methoxycyclopropyl)sulfanylbenzene

C10H12OS — CID 12658882

IUPAC(1-methoxycyclopropyl)sulfanylbenzene
SMILESCOC1(Sc2ccccc2)CC1
InChIInChI=1S/C10H12OS/c1-11-10(7-8-10)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyBWZXHIVCSLMGNR-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.92
Rot. Bonds3

About (1-methoxycyclopropyl)sulfanylbenzene

(1-methoxycyclopropyl)sulfanylbenzene (PubChem CID 12658882) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (1-methoxycyclopropyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-methoxycyclopropyl)sulfanylbenzene
PubChem CID12658882
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(1-methoxycyclopropyl)sulfanylbenzene
SMILESCOC1(Sc2ccccc2)CC1
InChIInChI=1S/C10H12OS/c1-11-10(7-8-10)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyBWZXHIVCSLMGNR-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methoxycyclopropyl)sulfanylbenzene?
The IUPAC name of (1-methoxycyclopropyl)sulfanylbenzene (CID 12658882) is (1-methoxycyclopropyl)sulfanylbenzene.
What is the SMILES notation for (1-methoxycyclopropyl)sulfanylbenzene?
The canonical SMILES for (1-methoxycyclopropyl)sulfanylbenzene is COC1(Sc2ccccc2)CC1.
What is the InChIKey of (1-methoxycyclopropyl)sulfanylbenzene?
The InChIKey is BWZXHIVCSLMGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-11-10(7-8-10)12-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of (1-methoxycyclopropyl)sulfanylbenzene?
(1-methoxycyclopropyl)sulfanylbenzene has a molecular weight of 180.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxycyclopropyl)sulfanylbenzene is sourced from PubChem (CID 12658882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).